Compound Detail

CHEMBL4539863

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Cc1cc(-c2cc(NS(C)(=O)=O)ccc2OC2CCCCC2)n2cc[nH]c(=O)c12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4539863
Phase	Preclinical
Structure Type	MOL
InChI Key	OMNPLHXGJGPQIG-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

415.5

MW (Da)

3.69

ALogP

HBA

HBD

92.7

PSA (Å²)

0.66

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 8.31

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MV4-11 CHEMBL613835	IC50	8.31	8.31	4.9	1
Bromodomain-containing protein 4 CHEMBL1163125	IC50	8.02	7.4967	9.5	3
Histone acetyltransferase p300 CHEMBL3784	IC50	5.27	5.27	5400.0	1

Parameter	Value	Units	Species
T1/2	0.105	hr	Mus musculus
T1/2	0.015	hr	Rattus norvegicus
T1/2	0.045	hr	Homo sapiens

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MV4-11	IC50	=	4.9	nM	8.31	Antiproliferative activity against human MV4-11 cells assessed as reduction in c...	32208600
Bromodomain-containing protein 4	IC50	=	9.5	nM	8.02	Inhibition of SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRKVGG-K-Biotin binding t...	32208600
Bromodomain-containing protein 4	IC50	=	36.0	nM	7.44	Inhibitory Activity Assay of BRD4 Small Molecule Compounds: AlphaScreen kit (Per...	-
Bromodomain-containing protein 4	IC50	=	93.7	nM	7.03	Inhibition of SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRKVGG-K-Biotin binding t...	32208600
Histone acetyltransferase p300	IC50	=	5400.0	nM	5.27	Inhibition of MSGRGK(Ac)-GGK(Ac)GLGK(Ac)GGAKRHR-biotin binding to EP300 (1040 to...	32208600

PubMed	DOI	Target Context	# Activities
32208600	10.1021/acs.jmedchem.9b01784	ADMET	6
32208600	10.1021/acs.jmedchem.9b01784	Bromodomain-containing protein 4	3
32208600	10.1021/acs.jmedchem.9b01784	MV4-11	1
32208600	10.1021/acs.jmedchem.9b01784	Histone acetyltransferase p300	1

Data from ChEMBL 36 via Core Engine