Compound Detail

CHEMBL4782575

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CC(=O)c1c(C)c2cnc(Nc3ccc(C(=O)N4CCNCC4)cn3)nc2n2cc(C(C)C)nc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4782575
Phase	Preclinical
Structure Type	MOL
InChI Key	OSBNRKPPJHLDGI-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

472.6

MW (Da)

3.10

ALogP

HBA

HBD

117.4

PSA (Å²)

0.43

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 8.28

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
CDK4/Cyclin D3 CHEMBL3038472	IC50	8.28	8.265	5.3	2
U-87 MG CHEMBL614247	IC50	6.42	6.42	379.5	1
COLO 205 CHEMBL614561	IC50	6.03	6.03	931.6	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
CDK4/Cyclin D3	IC50	=	5.3	nM	8.28	Inhibition of recombinant human full-length N-terminal GST-fused CDK4 (1 to 303 ...	32200202
CDK4/Cyclin D3	IC50	=	5.6	nM	8.25	Inhibition of human full-length N-terminal GST tagged CDK6 (1 to 326 residues)/G...	32200202
U-87 MG	IC50	=	379.5	nM	6.42	Antiproliferative activity against human U-87 MG cells assessed as cell growth i...	32200202
COLO 205	IC50	=	931.6	nM	6.03	Antiproliferative activity against human COLO 205 cells assessed as cell growth ...	32200202

PubMed	DOI	Target Context	# Activities
32200202	10.1016/j.ejmech.2020.112239	CDK4/Cyclin D3	2
32200202	10.1016/j.ejmech.2020.112239	COLO 205	1
32200202	10.1016/j.ejmech.2020.112239	U-87 MG	1

Data from ChEMBL 36 via Core Engine