Compound Detail

CHEMBL4784940

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CC(=O)c1c(C)c2cnc(Nc3ccc4c(n3)CCN(CCN(C)C)C4)nc2n2cc(C(C)C)nc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4784940
Phase	Preclinical
Structure Type	MOL
InChI Key	YSOMCCRHZLRXAQ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

486.6

MW (Da)

3.97

ALogP

HBA

HBD

91.5

PSA (Å²)

0.39

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 8.38

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
CDK4/Cyclin D3 CHEMBL3038472	IC50	8.38	8.335	4.2	2
U-87 MG CHEMBL614247	IC50	6.6	6.6	248.6	1
COLO 205 CHEMBL614561	IC50	6.49	6.49	324.1	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
CDK4/Cyclin D3	IC50	=	4.2	nM	8.38	Inhibition of recombinant human full-length N-terminal GST-fused CDK4 (1 to 303 ...	32200202
CDK4/Cyclin D3	IC50	=	5.1	nM	8.29	Inhibition of human full-length N-terminal GST tagged CDK6 (1 to 326 residues)/G...	32200202
U-87 MG	IC50	=	248.6	nM	6.6	Antiproliferative activity against human U-87 MG cells assessed as cell growth i...	32200202
COLO 205	IC50	=	324.1	nM	6.49	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