Compound Detail

CHEMBL4785363

INOBRODIB

Phase I

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Phase I

CO[C@H]1CC[C@H](n2c([C@@H]3CCCC(=O)N3c3ccc(F)c(F)c3)nc3cc(-c4c(C)noc4C)ccc32)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4785363
Name	INOBRODIB
Phase	Phase I
Structure Type	MOL
InChI Key	SKDNDJWEBPQKCS-CLHVYKLBSA-N

Known Names

Ccs 1477 CCS-1477 Ccs1477 Inobrodib

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Indications

Molecular Properties

534.6

MW (Da)

6.97

ALogP

HBA

HBD

73.4

PSA (Å²)

0.28

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Chirality	Single Enantiomer

USAN Stem	-brodib
USAN Year	2022

Extended Properties

Molecular Formula	C30H32F2N4O3
MW	534.61
Aromatic Rings	4
Heavy Atoms	39
NP-Likeness	-1.23

Indications

Neoplasms Prostatic Neoplasms, Castration-Resistant

Activity Summary

IC50 36 meas. best 8.69

Kd 15 meas. best 8.89

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
CREB-binding protein CHEMBL5747	Kd	8.89	8.6	1.3	4
Histone acetyltransferase p300 CHEMBL3784	Kd	8.89	8.81	1.3	3
CREB-binding protein CHEMBL5747	IC50	8.69	8.0833	2.0	3
Histone acetyltransferase p300 CHEMBL3784	IC50	8.35	7.9467	4.5	3
Unchecked CHEMBL612545	IC50	7.89	6.4433	12.9	3
MV4-11 CHEMBL613835	IC50	7.85	7.77	14.0	2
OPM-2 CHEMBL2366353	IC50	7.52	7.52	30.0	1
CREB-binding protein/Histone acetyltransferase p300 CHEMBL3883300	IC50	7.5	7.5	32.0	1
VCaP CHEMBL4296508	IC50	7.27	6.99	53.6	2
LNCaP CHEMBL612518	IC50	7.22	6.66	60.0	3
RPMI-8226 CHEMBL614882	IC50	7.09	7.09	82.0	1
MOLM-13 CHEMBL3706572	IC50	6.99	6.99	102.5	1
CWR22R CHEMBL612657	IC50	6.74	6.62	184.0	3
Bromodomain-containing protein 4 CHEMBL1163125	Kd	6.65	6.58	222.0	3
Bromodomain-containing protein 4 CHEMBL1163125	IC50	6.63	6.03	231.9	2
MOLT-4 CHEMBL614177	IC50	6.61	6.61	247.0	1
Bromodomain-containing protein 2 CHEMBL1293289	Kd	6.41	6.41	390.0	1
Bromodomain-containing protein 3 CHEMBL1795186	Kd	6.25	6.035	560.0	2
HepG2 CHEMBL395	IC50	6.06	6.06	869.0	1
Bromodomain testis-specific protein CHEMBL1795185	Kd	5.95	5.95	1120.0	1
LNCaP C4-2B CHEMBL4296461	IC50	5.78	5.78	1650.0	1
Bromodomain-containing protein 3 CHEMBL1795186	IC50	5.74	5.485	1810.0	2
Hep 3B2 CHEMBL4296437	IC50	5.71	5.71	1928.0	1
Bromodomain-containing protein 2 CHEMBL1293289	IC50	5.7	5.39	2010.0	2
Bromodomain-containing protein 9 CHEMBL3108640	Kd	5.58	5.58	2610.0	1
SK-HEP1 CHEMBL614912	IC50	5.33	5.33	4679.0	1
KG-1 CHEMBL612264	IC50	4.77	4.77	17040.0	1
L02 CHEMBL4296457	IC50	4.7	4.7	20000.0	1

Pharmacokinetic Data

Parameter	Value	Units	Species
t1/2	-	-	Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
CREB-binding protein	Kd	=	1.3	nM	8.89	Binding affinity to CBP (unknown origin) assessed as dissociation constant by SP...	38477974
CREB-binding protein	Kd	=	1.3	nM	8.89	Binding affinity to CBP (unknown origin) by SPR assay	38530938
Histone acetyltransferase p300	Kd	=	1.3	nM	8.89	Binding affinity to p300 (unknown origin) by SPR method	38649304
CREB-binding protein	Kd	=	1.7	nM	8.77	Binding affinity to CBP (unknown origin) by SPR method	38649304
Histone acetyltransferase p300	Kd	=	1.7	nM	8.77	Binding affinity to p300 (unknown origin) by SPR assay	38530938
Histone acetyltransferase p300	Kd	=	1.7	nM	8.77	Binding affinity to p300 (unknown origin) assessed as dissociation constant by S...	38477974
CREB-binding protein	IC50	=	2.05	nM	8.69	Inhibition of His6-tagged human CBP bromodomain (1081 to 1197 residues) expresse...	34962793
CREB-binding protein	IC50	=	3.0	nM	8.52	Inhibition of C-terminal biotinylated tetra-acetylated histone peptide H4 bindin...	38829718
Histone acetyltransferase p300	IC50	=	4.5	nM	8.35	Inhibition of recombinant p300 bromodomain (unknown origin) using H3(44-60)K56Ac...	39356741
Histone acetyltransferase p300	IC50	=	5.0	nM	8.3	Inhibition of C-terminal biotinylated tetra-acetylated histone peptide H4 bindin...	38829718
Unchecked	IC50	=	12.9	nM	7.89	Antiproliferative activity against human MOLM16 cells incubated for 72 hrs by Ce...	38649304
MV4-11	IC50	=	14.0	nM	7.85	Antiproliferative activity against human MV4-11 cells assessed as inhibition of ...	38829718
CREB-binding protein	Kd	=	14.0	nM	7.85	Binding affinity to His6-tagged human CBP bromodomain (1081 to 1197 residues) ex...	34962793
MV4-11	IC50	=	20.4	nM	7.69	Antiproliferative activity against human MV4-11 cells incubated for 120 hrs by C...	38649304
OPM-2	IC50	=	30.0	nM	7.52	Antiproliferative activity against human OPM-2 cells assessed as inhibition of c...	39356741
CREB-binding protein/Histone acetyltransferase p300	IC50	=	32.0	nM	7.5	Inhibition of p300/CBP (unknown origin) using histone H3 (1 to 21 residues) as s...	38316017
VCaP	IC50	=	53.6	nM	7.27	Antiproliferative activity against AR positive human VCaP cells assessed inhibit...	38530938
LNCaP	IC50	=	60.0	nM	7.22	Antiproliferative activity against human LNCaP cells assessed as cell growth inh...	34962793
Histone acetyltransferase p300	IC50	=	64.0	nM	7.19	Inhibition of p300 (unknown origin)	38604299
RPMI-8226	IC50	=	82.0	nM	7.09	Antiproliferative activity against human RPMI-8226 cells assessed as inhibition ...	39356741

Literature References

PubMed	DOI	Target Context	# Activities
38530938	10.1021/acs.jmedchem.3c01789	Unchecked	9
-	10.6019/CHEMBL4651402	SARS-CoV-2	4
34962793	10.1021/acs.jmedchem.1c01864	Bromodomain testis-specific protein	4
34962793	10.1021/acs.jmedchem.1c01864	Bromodomain-containing protein 2	4
34962793	10.1021/acs.jmedchem.1c01864	Bromodomain-containing protein 3	4
34962793	10.1021/acs.jmedchem.1c01864	Bromodomain-containing protein 4	4
38649304	10.1021/acs.jmedchem.3c02195	Protein cereblon/CREB-binding protein	3
38649304	10.1021/acs.jmedchem.3c02195	Protein cereblon/Histone acetyltransferase p300	3
38649304	10.1021/acs.jmedchem.3c02195	CREB-binding protein	3
38316017	10.1021/acs.jmedchem.3c01468	SK-HEP1	3
39356741	10.1021/acs.jmedchem.4c01984	Bromodomain-containing protein 4	3
34962793	10.1021/acs.jmedchem.1c01864	CREB-binding protein	3
39356741	10.1021/acs.jmedchem.4c01984	Bromodomain-containing protein 3	2
38829718	10.1021/acs.jmedchem.4c00335	Histone acetyltransferase p300	2
38530938	10.1021/acs.jmedchem.3c01789	VCaP	2
38829718	10.1021/acs.jmedchem.4c00335	CREB-binding protein	2
34962793	10.1021/acs.jmedchem.1c01864	Bromodomain-containing protein 9	2
39356741	10.1021/acs.jmedchem.4c01984	Bromodomain-containing protein 2	2
38649304	10.1021/acs.jmedchem.3c02195	MV4-11	2
-	10.6019/CHEMBL4651402	Vero C1008	2

Data from ChEMBL 36 via Core Engine