Compound Detail

CHEMBL3237447

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N#Cc1nccc2c3cnc(Nc4ccc(N5CCNCC5)cn4)nc3n(C3CCCC3)c12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3237447
Phase	Preclinical
Structure Type	MOL
InChI Key	UOXNTMLLQKBLLA-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

439.5

MW (Da)

3.51

ALogP

HBA

HBD

107.6

PSA (Å²)

0.50

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 8 meas. best 7.87

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cyclin-dependent kinase 6 CHEMBL2508	IC50	7.87	7.87	13.4	1
Cyclin-dependent kinase 4/cyclin D1 CHEMBL1907601	IC50	7.57	7.57	27.0	1
Cyclin-dependent kinase 4 CHEMBL331	IC50	7.57	7.57	27.0	1
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	IC50	7.34	7.34	46.0	1
MOLM-13 CHEMBL3706572	IC50	7.21	7.21	62.0	1
COLO 205 CHEMBL614561	IC50	6.46	6.46	350.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	5.86	5.86	1380.0	1
Cyclin-dependent kinase 1/cyclin B1 CHEMBL1907602	IC50	4.52	4.52	30000.0	1

Parameter	Value	Units	Species
CL	-	-	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cyclin-dependent kinase 6	IC50	=	13.4	nM	7.87	In Vitro Assay: The Cdk4 and Cdk6 inhibitory activity of the compounds is measur...	-
Cyclin-dependent kinase 4/cyclin D1	IC50	=	27.0	nM	7.57	Inhibition of CDK4/cyclin D1 (unknown origin) using Rb as substrate after 60 min...	24641103
Cyclin-dependent kinase 4	IC50	=	27.0	nM	7.57	In Vitro Assay: The Cdk4 and Cdk6 inhibitory activity of the compounds is measur...	-
Receptor-type tyrosine-protein kinase FLT3	IC50	=	46.0	nM	7.34	Inhibition of GST-fused human FLT3 cytoplasmic domain (amino acids 564 to 993) u...	24641103
MOLM-13	IC50	=	62.0	nM	7.21	Antiproliferative activity against human MOLM13 cells harboring FLT3 ITD mutant ...	24641103
COLO 205	IC50	=	350.0	nM	6.46	Antiproliferative activity against Rb-positive human COLO205 cells assessed as i...	24641103
NON-PROTEIN TARGET	IC50	=	1380.0	nM	5.86	Antiproliferative activity against Rb-negative human MDA-MB-436 cells assessed a...	24641103
Cyclin-dependent kinase 1/cyclin B1	IC50	=	30000.0	nM	4.52	Inhibition of CDK1/cyclin B (unknown origin) using histone H1 as substrate after...	24641103

PubMed	DOI	Target Context	# Activities
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	Cytochrome P450 3A4	1
24641103	10.1021/jm500118j	NON-PROTEIN TARGET	1

Data from ChEMBL 36 via Core Engine