Compound Detail

CHEMBL115933

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O=C(Cc1ccc(-c2ccccc2)cc1)Nc1cc(C2CC2)[nH]n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL115933
Phase	Preclinical
Structure Type	MOL
InChI Key	FQJFTSMSJXOYME-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

317.4

MW (Da)

4.14

ALogP

HBA

HBD

57.8

PSA (Å²)

0.74

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.25

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cyclin-dependent kinase 2/cyclin A CHEMBL2094128	IC50	7.25	7.25	56.0	1
Cyclin-dependent kinase 2 CHEMBL301	IC50	7.25	7.25	56.0	2
A2780 CHEMBL614004	IC50	6.96	6.96	111.0	1

Parameter	Value	Units	Species
CL	48.0	mL.min-1.kg-1	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cyclin-dependent kinase 2/cyclin A	IC50	=	56.0	nM	7.25	In vitro inhibitory concentration against cyclin-dependent kinase 2-cyclin A com...	15189033
Cyclin-dependent kinase 2	IC50	=	56.0	nM	7.25	Inhibition of CDK2/Cyclin A	18037537
Cyclin-dependent kinase 2	IC50	=	55.98	nM	7.25	Inhibition of CDK2/Cyclin A	18037537
A2780	IC50	=	111.0	nM	6.96	Antiproliferative activity against human A2780 cells	15189033

PubMed	DOI	Target Context	# Activities
34591488	10.1021/acs.jmedchem.1c01215	No relevant target	3
18037537	10.1016/j.ejmech.2007.10.016	Cyclin-dependent kinase 2	2
34591488	10.1021/acs.jmedchem.1c01215	ADMET	2
15189033	10.1021/jm031145u	Cyclin-dependent kinase 2/cyclin A	1
15189033	10.1021/jm031145u	A2780	1
34591488	10.1021/acs.jmedchem.1c01215	Cytochrome P450 3A4	1
34591488	10.1021/acs.jmedchem.1c01215	Voltage-gated inwardly rectifying potassium channel KCNH2	1

Data from ChEMBL 36 via Core Engine