Compound Detail

CHEMBL4212062

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Cn1cc2c3c(c[nH]c3c1=O)CN(CC1CC1)c1ccc(CS(C)(=O)=O)cc1-2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4212062
Phase	Preclinical
Structure Type	MOL
InChI Key	AGRVPCMMHQFJTH-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

397.5

MW (Da)

2.81

ALogP

HBA

HBD

75.2

PSA (Å²)

0.73

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 1 meas. best 8.7

IC50 1 meas. best 8.34

Ki 1 meas. best 8.08

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MX1 CHEMBL613704	EC50	8.7	8.7	2.0	1
Bromodomain-containing protein 4 CHEMBL1163125	IC50	8.34	8.34	4.6	1
Bromodomain-containing protein 4 CHEMBL1163125	Ki	8.08	8.08	8.4	1

Parameter	Value	Units	Species
AUC	63.6	ng.hr.mL-1	Mus musculus
CL	183.33	mL.min-1.kg-1	Homo sapiens
CL	300.0	mL.min-1.kg-1	Mus musculus
CL	450.0	mL.min-1.kg-1	Mus musculus
F	8.2	%	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MX1	EC50	=	2.0	nM	8.7	Antiproliferative activity against human MX1 cells incubated for 72 hrs by cell-...	29678460
Bromodomain-containing protein 4	IC50	=	4.6	nM	8.34	Binding affinity to BRD4 in human H1299 cells stably expressing E2 and HPV16-LCR...	29678460
Bromodomain-containing protein 4	Ki	=	8.4	nM	8.08	Binding affinity to His-tagged BRD4 bromodomain 1 to 2 (K57 to K550 amino acids)...	29678460

PubMed	DOI	Target Context	# Activities
29678460	10.1016/j.bmcl.2018.04.020	Mus musculus	3
29678460	10.1016/j.bmcl.2018.04.020	Bromodomain-containing protein 4	2
29678460	10.1016/j.bmcl.2018.04.020	ADMET	2
29678460	10.1016/j.bmcl.2018.04.020	MX1	1
29678460	10.1016/j.bmcl.2018.04.020	No relevant target	1

Data from ChEMBL 36 via Core Engine