Compound Detail

CHEMBL1232461

MOLIBRESIB

🧪 Phase II

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🧪 Phase II

CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2c(C)nnc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1232461
Name	MOLIBRESIB
Phase	Phase II
Structure Type	MOL
InChI Key	AAAQFGUYHFJNHI-SFHVURJKSA-N

Known Names

Bet inhibitor gsk525762 GSK-525762 GSK-525762A GSK525762 GSK525762A I-BET 762 Molibresib

436

Targets

723

Activities

Assay Types

PK Parameters

Publications

Known Names

Indications

Mechanisms

Molecular Properties

423.9

MW (Da)

3.66

ALogP

HBA

HBD

81.4

PSA (Å²)

0.68

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Chirality	Single Enantiomer

USAN Stem	-bresib
USAN Year	2017

Extended Properties

Molecular Formula	C22H22ClN5O2
MW	423.90
Aromatic Rings	3
Heavy Atoms	30
NP-Likeness	-0.99

Mechanism of Action

Mechanism	Action Type	Target	Direct	Efficacy
Bromodomain and extra-terminal motif (BET) inhibitor	INHIBITOR	Bromodomain and extra-terminal motif (BET)	✓	✓

Indications

Neoplasms Carcinoma

Activity Summary

IC50 484 meas. best 8.0

Kd 211 meas. best 8.22

Ki 20 meas. best 7.64

EC50 8 meas. best 6.57

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
H/ACA ribonucleoprotein complex subunit DKC1 CHEMBL5724912	Kd	8.22	8.22	6.0	1
H/ACA ribonucleoprotein complex non-core subunit NAF1 CHEMBL5724617	Kd	8.1	8.1	8.0	1
Arginine/serine-rich protein PNISR CHEMBL5725138	Kd	8.1	8.1	8.0	1
Heat shock protein HSP 90-alpha CHEMBL3880	Kd	8.05	8.05	9.0	1
Lupus La protein CHEMBL2040701	IC50	8.0	8.0	10.0	1
Peptidyl-prolyl cis-trans isomerase G CHEMBL3707467	IC50	8.0	8.0	10.0	1
G patch domain-containing protein 8 CHEMBL4523489	IC50	8.0	8.0	10.0	1
RNA-binding protein 39 CHEMBL4680031	Kd	8.0	8.0	10.0	1
Nucleophosmin CHEMBL5178	IC50	8.0	8.0	10.0	1
Hepatoma-derived growth factor-related protein 3 CHEMBL5724672	IC50	8.0	8.0	10.0	1
H/ACA ribonucleoprotein complex subunit DKC1 CHEMBL5724912	IC50	8.0	8.0	10.0	1
Treacle protein CHEMBL5725056	IC50	8.0	8.0	10.0	1
Pinin CHEMBL5725146	IC50	8.0	8.0	10.0	1
Peptidyl-prolyl cis-trans isomerase G CHEMBL3707467	Kd	7.96	7.96	11.0	1
G patch domain-containing protein 8 CHEMBL4523489	Kd	7.92	7.92	12.0	1
AF4/FMR2 family member 1 CHEMBL5724736	Kd	7.89	7.89	13.0	1
Protein SON CHEMBL5725088	Kd	7.85	7.85	14.0	1
RNA-binding protein 25 CHEMBL5725150	Kd	7.85	7.85	14.0	1
Chromatin-remodeling ATPase INO80 CHEMBL5724657	Kd	7.82	7.82	15.0	1
Hepatoma-derived growth factor-related protein 3 CHEMBL5724672	Kd	7.82	7.82	15.0	1
Pre-mRNA-splicing factor CWC22 homolog CHEMBL5724778	Kd	7.82	7.82	15.0	1
Pinin CHEMBL5725146	Kd	7.82	7.82	15.0	1
Hemoglobin subunit beta CHEMBL4331	IC50	7.8	7.8	16.0	1
Chromodomain-helicase-DNA-binding protein 9 CHEMBL5724783	Kd	7.8	7.8	16.0	1
Pre-mRNA-processing factor 40 homolog A CHEMBL5725154	Kd	7.8	7.8	16.0	1
Cyclin-L2 CHEMBL6067576	Kd	7.8	7.8	16.0	1
Treacle protein CHEMBL5725056	Kd	7.75	7.75	18.0	1
Bromodomain-containing protein 4 CHEMBL1163125	Kd	7.72	7.2646	19.0	13
ATPase family AAA domain-containing protein 5 CHEMBL1741209	Kd	7.72	7.72	19.0	1
Proliferating cell nuclear antigen CHEMBL2346488	Kd	7.72	7.72	19.0	1
Heat shock protein HSP 90-beta CHEMBL4303	Kd	7.72	7.72	19.0	1
Bromodomain-containing protein 4 CHEMBL1163125	IC50	7.7	6.9063	20.0	40
Probable global transcription activator SNF2L2 CHEMBL2362979	IC50	7.7	7.7	20.0	1
Bromodomain-containing protein 9 CHEMBL3108640	Kd	7.7	7.7	20.0	1
Heat shock protein HSP 90-alpha CHEMBL3880	IC50	7.7	7.7	20.0	1
H/ACA ribonucleoprotein complex non-core subunit NAF1 CHEMBL5724617	IC50	7.7	7.7	20.0	1
Chromatin-remodeling ATPase INO80 CHEMBL5724657	IC50	7.7	7.7	20.0	1
AF4/FMR2 family member 1 CHEMBL5724736	IC50	7.7	7.7	20.0	1
Apoptotic chromatin condensation inducer in the nucleus CHEMBL5724741	IC50	7.7	7.7	20.0	1
Pre-mRNA-splicing factor CWC22 homolog CHEMBL5724778	IC50	7.7	7.7	20.0	1
RNA-binding protein 25 CHEMBL5725150	IC50	7.7	7.7	20.0	1
Cyclin-dependent kinase 11B CHEMBL5808	IC50	7.7	7.7	20.0	1
Serine/arginine repetitive matrix protein 2 CHEMBL6066164	IC50	7.7	7.7	20.0	1
Chromodomain-helicase-DNA-binding protein 8 CHEMBL6066165	Kd	7.7	7.7	20.0	1
Transcription activator BRG1 CHEMBL3085620	Kd	7.68	7.68	21.0	1
RNA polymerase-associated protein RTF1 homolog CHEMBL5725131	Kd	7.68	7.68	21.0	1
Bromodomain-containing protein 3 CHEMBL1795186	Kd	7.66	7.3256	22.0	9
RNA polymerase-associated protein CTR9 homolog CHEMBL5724759	Kd	7.66	7.66	22.0	1
Bromodomain-containing protein 4 CHEMBL1163125	Ki	7.64	7.225	23.0	12
Apoptotic chromatin condensation inducer in the nucleus CHEMBL5724741	Kd	7.64	7.64	23.0	1

Pharmacokinetic Data

Parameter	Value	Units	Species
AUC	16956.0	ng.hr.mL-1	Mus musculus
AUC	3338.0	ng.hr.mL-1	Macaca fascicularis
AUC	4741.0	ng.hr.mL-1	Canis lupus familiaris
AUC	201.0	ng.hr.mL-1	Rattus norvegicus
AUC	468.0	ng.hr.mL-1	Mus musculus
AUC	17083.17	ng.hr.mL-1	Mus musculus
CL	14.0	mL.min-1.kg-1	Macaca fascicularis
CL	5.0	mL.min-1.kg-1	Canis lupus familiaris
CL	63.0	mL.min-1.kg-1	Rattus norvegicus
CL	75.0	mL.min-1.kg-1	Mus musculus
CL	0.86	mL.min-1.g-1	Homo sapiens
CL	0.085	mL.min-1.g-1	Macaca fascicularis
CL	1.7	mL.min-1.g-1	Canis lupus familiaris
CL	0.86	mL.min-1.g-1	Rattus norvegicus
CL	0.86	mL.min-1.g-1	Mus musculus
CL	0.53	mL.min-1.g-1	Homo sapiens
CL	0.2	mL.min-1.g-1	Macaca fascicularis
CL	0.69	mL.min-1.g-1	Canis lupus familiaris
CL	1.45	mL.min-1.g-1	Rattus norvegicus
CL	0.53	mL.min-1.g-1	Mus musculus
CL	10.23	uL.min-1.(10^6cells)-1	Rattus norvegicus
CL	14.13	mL.min-1.g-1	Homo sapiens
CL	3.0	uL.min-1.(10^6cells)-1	Homo sapiens
Cmax	21900.0	nM	Mus musculus
F	52.0	%	Macaca fascicularis
F	44.0	%	Canis lupus familiaris
F	27.0	%	Rattus norvegicus
F	61.0	%	Mus musculus
Fu	0.19	-	Homo sapiens
Fu	0.24	-	Canis lupus familiaris

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
H/ACA ribonucleoprotein complex subunit DKC1	Kd	=	6.0	nM	8.22	Binding affinity against DKC1 (unknown origin) assessed as apparent dissociation...	21964340
H/ACA ribonucleoprotein complex non-core subunit NAF1	Kd	=	8.0	nM	8.1	Binding affinity against NAF1 (unknown origin) assessed as apparent dissociation...	21964340
Arginine/serine-rich protein PNISR	Kd	=	8.0	nM	8.1	Binding affinity against SFRS18 (unknown origin) assessed as apparent dissociati...	21964340
Heat shock protein HSP 90-alpha	Kd	=	9.0	nM	8.05	Binding affinity against HSP90AA1 (unknown origin) assessed as apparent dissocia...	21964340
RNA-binding protein 39	Kd	=	10.0	nM	8.0	Binding affinity against RBM39 (unknown origin) assessed as apparent dissociatio...	21964340
Hepatoma-derived growth factor-related protein 3	IC50	=	10.0	nM	8.0	Inhibition of HDGF2 (unknown origin) incubated for 1 hr by colloidal coomassie s...	21964340
Treacle protein	IC50	=	10.0	nM	8.0	Inhibition of TCOF1 (unknown origin) incubated for 1 hr by colloidal coomassie s...	21964340
Peptidyl-prolyl cis-trans isomerase G	IC50	=	10.0	nM	8.0	Inhibition of PPIG (unknown origin) incubated for 1 hr by colloidal coomassie st...	21964340
Lupus La protein	IC50	=	10.0	nM	8.0	Inhibition of SSB (unknown origin) incubated for 1 hr by colloidal coomassie sta...	21964340
G patch domain-containing protein 8	IC50	=	10.0	nM	8.0	Inhibition of GPATCH8 (unknown origin) incubated for 1 hr by colloidal coomassie...	21964340
Pinin	IC50	=	10.0	nM	8.0	Inhibition of PNN (unknown origin) incubated for 1 hr by colloidal coomassie sta...	21964340
H/ACA ribonucleoprotein complex subunit DKC1	IC50	=	10.0	nM	8.0	Inhibition of DKC1 (unknown origin) incubated for 1 hr by colloidal coomassie st...	21964340
Nucleophosmin	IC50	=	10.0	nM	8.0	Inhibition of NPM1 (unknown origin) incubated for 1 hr by colloidal coomassie st...	21964340
Peptidyl-prolyl cis-trans isomerase G	Kd	=	11.0	nM	7.96	Binding affinity against PPIG (unknown origin) assessed as apparent dissociation...	21964340
G patch domain-containing protein 8	Kd	=	12.0	nM	7.92	Binding affinity against GPATCH8 (unknown origin) assessed as apparent dissociat...	21964340
AF4/FMR2 family member 1	Kd	=	13.0	nM	7.89	Binding affinity against AFF1 (unknown origin) assessed as apparent dissociation...	21964340
Protein SON	Kd	=	14.0	nM	7.85	Binding affinity against SON (unknown origin) assessed as apparent dissociation ...	21964340
RNA-binding protein 25	Kd	=	14.0	nM	7.85	Binding affinity against RBM25 (unknown origin) assessed as apparent dissociatio...	21964340
Pre-mRNA-splicing factor CWC22 homolog	Kd	=	15.0	nM	7.82	Binding affinity against CWC22 (unknown origin) assessed as apparent dissociatio...	21964340
Pinin	Kd	=	15.0	nM	7.82	Binding affinity against PNN (unknown origin) assessed as apparent dissociation ...	21964340

Literature References

PubMed	DOI	Target Context	# Activities
21964340	10.1038/nature10509	Unchecked	45
27607580	10.1038/cddis.2016.271	NCI-H460	20
27607580	10.1038/cddis.2016.271	NCI-H1373	16
26367539	10.1021/acs.jmedchem.5b01135	Bromodomain-containing protein 2	14
21964340	10.1038/nature10509	Bromodomain-containing protein 4	13
21964340	10.1038/nature10509	DNA-directed RNA polymerase I subunit RPA1	12
27607580	10.1038/cddis.2016.271	A549	12
27607580	10.1038/cddis.2016.271	DV-90	12
21964340	10.1038/nature10509	Bromodomain-containing protein 3	12
21964340	10.1038/nature10509	Bromodomain-containing protein 2	11
30905542	10.1016/j.bmcl.2019.03.014	Kasumi 1	10
21964340	10.1038/nature10509	MYND-type zinc finger-containing chromatin reader ZMYND8	9
21964340	10.1038/nature10509	Bromodomain-containing protein 9	9
21964340	10.1038/nature10509	Transcription activator BRG1	9
21964340	10.1038/nature10509	E3 ubiquitin-protein ligase TRIM33	9
21964340	10.1038/nature10509	Protein polybromo-1	9
21964340	10.1038/nature10509	Cyclin-dependent kinase 9	8
21964340	10.1038/nature10509	RNA polymerase II elongation factor ELL	8
21964340	10.1038/nature10509	Superkiller complex protein 8	8
21964340	10.1038/nature10509	Protein ENL	8

Data from ChEMBL 36 via Core Engine