Compound Detail

CHEMBL4859923

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[2H]C([2H])([2H])c1nnn(C)c1-c1cnc2c3cc(F)c(C(C)(C)O)cc3n([C@H](c3ccccc3)C3CCOCC3)c2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4859923
Phase	Preclinical
Structure Type	MOL
InChI Key	UJARZGSRRXPOTK-GNUZTRDVSA-N
Parent Compound	CHEMBL5028051
Active Moiety	CHEMBL5028051

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

513.6

MW (Da)

5.68

ALogP

HBA

HBD

78.0

PSA (Å²)

0.33

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 8 meas. best 9.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Bromodomain-containing protein 2 CHEMBL1293289	IC50	9.7	9.7	0.2	1
Bromodomain-containing protein 4 CHEMBL1163125	IC50	9.05	8.9333	0.9	3
Bromodomain-containing protein 3 CHEMBL1795186	IC50	8.8	8.8	1.6	1
Unchecked CHEMBL612545	IC50	8.7	8.38	2.0	3

Parameter	Value	Units	Species
AUC	6471.61	ng.hr.mL-1	Mus musculus
AUC	12840.5	ng.hr.mL-1	Mus musculus
AUC	3389.89	ng.hr.mL-1	Rattus norvegicus
AUC	282.49	ng.hr.mL-1	Canis lupus familiaris
AUC	975.88	ng.hr.mL-1	Macaca fascicularis
AUC	2465.38	ng.hr.mL-1	Mus musculus
CL	4.2	mL.min-1.kg-1	Mus musculus
CL	18.0	mL.min-1.kg-1	Rattus norvegicus
CL	13.0	mL.min-1.kg-1	Canis lupus familiaris
CL	4.3	mL.min-1.kg-1	Macaca fascicularis
F	100.0	%	Mus musculus
F	74.0	%	Rattus norvegicus
F	73.0	%	Canis lupus familiaris
F	85.0	%	Macaca fascicularis
Fu	0.01	-	Homo sapiens
T1/2	0.8667	hr	Homo sapiens
T1/2	0.7667	hr	Rattus norvegicus
T1/2	0.6833	hr	Mus musculus
T1/2	0.5333	hr	Canis lupus familiaris
T1/2	0.3167	hr	Macaca mulatta
T1/2	0.8667	hr	Homo sapiens
T1/2	0.7667	hr	Rattus norvegicus
T1/2	0.6833	hr	Mus musculus
T1/2	0.5333	hr	Canis lupus familiaris
T1/2	0.1667	hr	Macaca fascicularis
T1/2	2.0	hr	Homo sapiens
T1/2	2.0	hr	Rattus norvegicus
T1/2	2.0	hr	Mus musculus
T1/2	120.0	hr	Canis lupus familiaris
T1/2	2.0	hr	Macaca fascicularis

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Bromodomain-containing protein 2	IC50	=	0.2	nM	9.7	Inhibition of BRD2 (unknown origin)	35859878
Bromodomain-containing protein 4	IC50	=	0.9	nM	9.05	Inhibition of BRD4 (unknown origin)	33991625
Bromodomain-containing protein 4	IC50	=	0.9	nM	9.05	Inhibition of N-terminal His6-tagged recombinant human BRD4 (44 to 168 residues)...	35859878
Bromodomain-containing protein 3	IC50	=	1.6	nM	8.8	Inhibition of BRD3 (unknown origin)	35859878
Bromodomain-containing protein 4	IC50	=	2.0	nM	8.7	Inhibition of BRD4 (unknown origin) assessed as reduction in c-Myc expression	33991625
Unchecked	IC50	=	2.0	nM	8.7	Inhibition of c-MYC expression in human JJN-3R cells measured after 4 hrs	35859878
Unchecked	IC50	=	6.0	nM	8.22	Antiproliferative activity against Velcade-resistant human JJN-3R cells assessed...	33991625
Unchecked	IC50	=	6.0	nM	8.22	Antiproliferative activity against human JJN-3R cells assessed as inhibition of ...	35859878

PubMed	DOI	Target Context	# Activities
35859878	10.1021/acsmedchemlett.2c00219	ADMET	34
33991625	10.1016/j.bmcl.2021.128108	ADMET	8
33991625	10.1016/j.bmcl.2021.128108	Unchecked	3
35859878	10.1021/acsmedchemlett.2c00219	Unchecked	3
33991625	10.1016/j.bmcl.2021.128108	Bromodomain-containing protein 4	2
33991625	10.1016/j.bmcl.2021.128108	No relevant target	1
34560263	10.1016/j.bmcl.2021.128376	No relevant target	1
35859878	10.1021/acsmedchemlett.2c00219	Bromodomain-containing protein 4	1
35859878	10.1021/acsmedchemlett.2c00219	Bromodomain-containing protein 2	1
35859878	10.1021/acsmedchemlett.2c00219	Bromodomain-containing protein 3	1

Data from ChEMBL 36 via Core Engine