Compound Detail

CHEMBL345525

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COc1ccc(-c2[nH]nc3c2C(=O)c2c(NC(=O)NN4CCN(C)CC4)cccc2-3)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL345525
Phase	Preclinical
Structure Type	MOL
InChI Key	ZBSWOVCMSGDLDX-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

432.5

MW (Da)

2.58

ALogP

HBA

HBD

102.6

PSA (Å²)

0.46

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 8.05

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cyclin-dependent kinase 4/cyclin D1 CHEMBL1907601	IC50	8.05	8.05	9.0	1
Cyclin-dependent kinase 2/cyclin E CHEMBL2094126	IC50	7.92	7.92	12.0	1
HCT-116 CHEMBL394	IC50	7.82	7.82	15.0	1
AG1523 CHEMBL614268	IC50	7.07	7.07	85.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cyclin-dependent kinase 4/cyclin D1	IC50	=	9.0	nM	8.05	Compound was evaluated for 50% inhibition of Cyclin-dependent kinase 4-cyclin D1	12431050
Cyclin-dependent kinase 2/cyclin E	IC50	=	12.0	nM	7.92	Compound was evaluated for inhibition of Cyclin-dependent kinase 2-cyclin E	12431050
HCT-116	IC50	=	15.0	nM	7.82	Toxicity tested against transformed human colon cancer cell line (HCT116)	12431050
AG1523	IC50	=	85.0	nM	7.07	Toxicity tested against normal human fibroblast cell line (AG1523)	12431050

PubMed	DOI	Target Context	# Activities
12431050	10.1021/jm020171+	HCT-116	2
12431050	10.1021/jm020171+	Cyclin-dependent kinase 4/cyclin D1	1
12431050	10.1021/jm020171+	Cyclin-dependent kinase 2/cyclin E	1
12431050	10.1021/jm020171+	AG1523	1

Data from ChEMBL 36 via Core Engine