Compound Detail

CHEMBL4779845

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CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCC5(CCNC5)C4)cn3)nc2n2cc(C(C)C)nc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4779845
Phase	Preclinical
Structure Type	MOL
InChI Key	RLSTVRSFIFFZGV-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

484.6

MW (Da)

4.24

ALogP

HBA

HBD

100.3

PSA (Å²)

0.41

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 8.42

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
CDK4/Cyclin D3 CHEMBL3038472	IC50	8.42	8.41	3.8	2
U-87 MG CHEMBL614247	IC50	6.14	6.14	718.9	1
COLO 205 CHEMBL614561	IC50	5.89	5.89	1284.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
CDK4/Cyclin D3	IC50	=	3.8	nM	8.42	Inhibition of human full-length N-terminal GST tagged CDK6 (1 to 326 residues)/G...	32200202
CDK4/Cyclin D3	IC50	=	4.0	nM	8.4	Inhibition of recombinant human full-length N-terminal GST-fused CDK4 (1 to 303 ...	32200202
U-87 MG	IC50	=	718.9	nM	6.14	Antiproliferative activity against human U-87 MG cells assessed as cell growth i...	32200202
COLO 205	IC50	=	1284.0	nM	5.89	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