Compound Detail

CHEMBL3237448

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c1cc2c3cnc(Nc4ccc(N5CCNCC5)cn4)nc3n(C3CCCC3)c2nn1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3237448
Phase	Preclinical
Structure Type	MOL
InChI Key	BOEVQFOAJBRYBJ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

415.5

MW (Da)

3.04

ALogP

HBA

HBD

96.7

PSA (Å²)

0.53

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 7 meas. best 7.89

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cyclin-dependent kinase 6 CHEMBL2508	IC50	7.89	7.89	13.0	1
Cyclin-dependent kinase 4 CHEMBL331	IC50	7.44	7.44	36.0	1
Cyclin-dependent kinase 4/cyclin D1 CHEMBL1907601	IC50	7.29	7.29	51.0	1
COLO 205 CHEMBL614561	IC50	7.29	7.29	51.0	1
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	IC50	7.02	7.02	95.0	1
Cyclin-dependent kinase 1/cyclin B1 CHEMBL1907602	IC50	5.32	5.32	4780.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	5.15	5.15	7050.0	1

Parameter	Value	Units	Species
CL	93.33	mL.min-1.kg-1	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cyclin-dependent kinase 6	IC50	=	13.0	nM	7.89	In Vitro Assay: The Cdk4 and Cdk6 inhibitory activity of the compounds is measur...	-
Cyclin-dependent kinase 4	IC50	=	36.0	nM	7.44	In Vitro Assay: The Cdk4 and Cdk6 inhibitory activity of the compounds is measur...	-
Cyclin-dependent kinase 4/cyclin D1	IC50	=	51.0	nM	7.29	Inhibition of CDK4/cyclin D1 (unknown origin) using Rb as substrate after 60 min...	24641103
COLO 205	IC50	=	51.0	nM	7.29	Antiproliferative activity against Rb-positive human COLO205 cells assessed as i...	24641103
Receptor-type tyrosine-protein kinase FLT3	IC50	=	95.0	nM	7.02	Inhibition of GST-fused human FLT3 cytoplasmic domain (amino acids 564 to 993) u...	24641103
Cyclin-dependent kinase 1/cyclin B1	IC50	=	4780.0	nM	5.32	Inhibition of CDK1/cyclin B (unknown origin) using histone H1 as substrate after...	24641103
NON-PROTEIN TARGET	IC50	=	7050.0	nM	5.15	Antiproliferative activity against Rb-negative human MDA-MB-436 cells assessed a...	24641103

PubMed	DOI	Target Context	# Activities
24641103	10.1021/jm500118j	Cytochrome P450 3A4	2
24641103	10.1021/jm500118j	Cyclin-dependent kinase 4/cyclin D1	1
24641103	10.1021/jm500118j	Cyclin-dependent kinase 1/cyclin B1	1
24641103	10.1021/jm500118j	Receptor-type tyrosine-protein kinase FLT3	1
24641103	10.1021/jm500118j	COLO 205	1
24641103	10.1021/jm500118j	MOLM-13	1
24641103	10.1021/jm500118j	Rattus norvegicus	1
24641103	10.1021/jm500118j	NON-PROTEIN TARGET	1

Data from ChEMBL 36 via Core Engine