Compound Detail

CHEMBL3237449

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C[C@@H](CO)n1c2cnccc2c2cnc(Nc3ccc(N4CCNCC4)cn3)nc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3237449
Phase	Preclinical
Structure Type	MOL
InChI Key	KDIKLUVXDINZHL-AWEZNQCLSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

404.5

MW (Da)

2.08

ALogP

HBA

HBD

104.0

PSA (Å²)

0.46

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 7 meas. best 7.54

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cyclin-dependent kinase 6 CHEMBL2508	IC50	7.54	7.54	29.0	1
Cyclin-dependent kinase 4/cyclin D1 CHEMBL1907601	IC50	7.4	7.4	40.0	1
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	IC50	7.37	7.37	43.0	1
Cyclin-dependent kinase 4 CHEMBL331	IC50	7.35	7.35	45.0	1
COLO 205 CHEMBL614561	IC50	5.91	5.91	1240.0	1
Cyclin-dependent kinase 1/cyclin B1 CHEMBL1907602	IC50	4.89	4.89	12800.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	4.52	4.52	30000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cyclin-dependent kinase 6	IC50	=	29.0	nM	7.54	In Vitro Assay: The Cdk4 and Cdk6 inhibitory activity of the compounds is measur...	-
Cyclin-dependent kinase 4/cyclin D1	IC50	=	40.0	nM	7.4	Inhibition of CDK4/cyclin D1 (unknown origin) using Rb as substrate after 60 min...	24641103
Receptor-type tyrosine-protein kinase FLT3	IC50	=	43.0	nM	7.37	Inhibition of GST-fused human FLT3 cytoplasmic domain (amino acids 564 to 993) u...	24641103
Cyclin-dependent kinase 4	IC50	=	45.0	nM	7.35	In Vitro Assay: The Cdk4 and Cdk6 inhibitory activity of the compounds is measur...	-
COLO 205	IC50	=	1240.0	nM	5.91	Antiproliferative activity against Rb-positive human COLO205 cells assessed as i...	24641103
Cyclin-dependent kinase 1/cyclin B1	IC50	=	12800.0	nM	4.89	Inhibition of CDK1/cyclin B (unknown origin) using histone H1 as substrate after...	24641103
NON-PROTEIN TARGET	IC50	=	30000.0	nM	4.52	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	NON-PROTEIN TARGET	1

Data from ChEMBL 36 via Core Engine