Compound Detail

CHEMBL3237704

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CC1(C)CCC(n2c3cnccc3c3cnc(Nc4ccc(N5CCNCC5)cn4)nc32)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3237704
Phase	Preclinical
Structure Type	MOL
InChI Key	ZEWPRVBMQMQROZ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

456.6

MW (Da)

4.67

ALogP

HBA

HBD

83.8

PSA (Å²)

0.46

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 9 meas. best 9.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cyclin-dependent kinase 4/cyclin D1 CHEMBL1907601	IC50	9.0	9.0	1.0	1
Cyclin-dependent kinase 6 CHEMBL2508	IC50	8.96	8.96	1.1	1
Cyclin-dependent kinase 4 CHEMBL331	IC50	8.46	8.46	3.5	1
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	IC50	7.77	7.77	17.0	1
COLO 205 CHEMBL614561	IC50	7.55	7.55	28.0	1
MOLM-13 CHEMBL3706572	IC50	7.46	7.46	35.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	5.7	5.7	2010.0	1
Cyclin-dependent kinase 1/cyclin B1 CHEMBL1907602	IC50	5.54	5.54	2910.0	1
Cytochrome P450 3A4 CHEMBL340	IC50	5.02	5.02	9500.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cyclin-dependent kinase 4/cyclin D1	IC50	=	1.0	nM	9.0	Inhibition of CDK4/cyclin D1 (unknown origin) using Rb as substrate after 60 min...	24641103
Cyclin-dependent kinase 6	IC50	=	1.1	nM	8.96	In Vitro Assay: The Cdk4 and Cdk6 inhibitory activity of the compounds is measur...	-
Cyclin-dependent kinase 4	IC50	=	3.5	nM	8.46	In Vitro Assay: The Cdk4 and Cdk6 inhibitory activity of the compounds is measur...	-
Receptor-type tyrosine-protein kinase FLT3	IC50	=	17.0	nM	7.77	Inhibition of GST-fused human FLT3 cytoplasmic domain (amino acids 564 to 993) u...	24641103
COLO 205	IC50	=	28.0	nM	7.55	Antiproliferative activity against Rb-positive human COLO205 cells assessed as i...	24641103
MOLM-13	IC50	=	35.0	nM	7.46	Antiproliferative activity against human MOLM13 cells harboring FLT3 ITD mutant ...	24641103
NON-PROTEIN TARGET	IC50	=	2010.0	nM	5.7	Antiproliferative activity against Rb-negative human MDA-MB-436 cells assessed a...	24641103
Cyclin-dependent kinase 1/cyclin B1	IC50	=	2910.0	nM	5.54	Inhibition of CDK1/cyclin B (unknown origin) using histone H1 as substrate after...	24641103
Cytochrome P450 3A4	IC50	=	9500.0	nM	5.02	Inhibition of CYP3A4 (unknown origin)	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