Compound Detail

CHEMBL5566198

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Cc1cccc(C)c1Oc1ccc(C(C)(C)O)cc1-c1cn(C)c(=O)cc1NCC(=O)NC1CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5566198
Phase	Preclinical
Structure Type	MOL
InChI Key	BISQMOZAFSTBPG-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

475.6

MW (Da)

4.38

ALogP

HBA

HBD

92.6

PSA (Å²)

0.45

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 4 meas. best 8.4

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Bromodomain-containing protein 4 CHEMBL1163125	IC50	8.4	6.98	4.0	2
MV4-11 CHEMBL613835	IC50	6.85	6.85	140.0	1
MOLM-13 CHEMBL3706572	IC50	6.75	6.75	180.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Bromodomain-containing protein 4	IC50	=	4.0	nM	8.4	Inhibition of BRD4 BD2 (unknown origin) using biotinylated tetra-acetylated H4 p...	38175809
MV4-11	IC50	=	140.0	nM	6.85	Antiproliferative activity against human MV4-11 cells assessed as inhibition of ...	38175809
MOLM-13	IC50	=	180.0	nM	6.75	Antiproliferative activity against human MOLM-13 cells assessed as inhibition of...	38175809
Bromodomain-containing protein 4	IC50	=	2759.0	nM	5.56	Inhibition of BRD4 BD1 (unknown origin) using biotinylated tetra-acetylated H4 p...	38175809

PubMed	DOI	Target Context	# Activities
38175809	10.1021/acs.jmedchem.3c02104	Bromodomain-containing protein 4	2
38175809	10.1021/acs.jmedchem.3c02104	Unchecked	1
38175809	10.1021/acs.jmedchem.3c02104	MV4-11	1
38175809	10.1021/acs.jmedchem.3c02104	MOLM-13	1

Data from ChEMBL 36 via Core Engine