Compound Detail

CHEMBL4068991

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CCS(=O)(=O)c1ccc2c(c1)-c1cn(C)c(=O)cc1OCCCc1ccccc1O2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4068991
Phase	Preclinical
Structure Type	MOL
InChI Key	AGVMOISFBMDLSM-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

425.5

MW (Da)

3.96

ALogP

HBA

HBD

74.6

PSA (Å²)

0.62

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 2 meas. best 8.16

Ki 1 meas. best 8.14

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MX1 CHEMBL613704	EC50	8.16	8.16	6.9	1
Bromodomain-containing protein 4 CHEMBL1163125	Ki	8.14	8.14	7.3	1
Bromodomain-containing protein 4 CHEMBL1163125	EC50	7.58	7.58	26.0	1

Parameter	Value	Units	Species
CL	148.33	mL.min-1.kg-1	Homo sapiens
CL	900.0	mL.min-1.kg-1	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MX1	EC50	=	6.9	nM	8.16	Antiproliferative activity against human MX1 cells after 72 hrs by Cell Titer Gl...	28368119
Bromodomain-containing protein 4	Ki	=	7.3	nM	8.14	Inhibition of human N-terminal His6-tagged BRD4 BD1-BD2 (57 to 550 residues) exp...	28368119
Bromodomain-containing protein 4	EC50	=	26.0	nM	7.58	Inhibition of BRD4 in human NCI-H1299 cells after 24 hrs by Bright-Glo luciferas...	28368119

PubMed	DOI	Target Context	# Activities
28368119	10.1021/acs.jmedchem.7b00017	Bromodomain-containing protein 4	2
28368119	10.1021/acs.jmedchem.7b00017	Liver	2
28368119	10.1021/acs.jmedchem.7b00017	MX1	1
28368119	10.1021/acs.jmedchem.7b00017	No relevant target	1

Data from ChEMBL 36 via Core Engine