Compound Detail

CHEMBL4213219

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Cc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(C(=O)CO)C5)ncc3F)cc2n1C(C)C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4213219
Phase	Preclinical
Structure Type	MOL
InChI Key	HLOKDQHOCMHLLI-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

493.5

MW (Da)

3.68

ALogP

HBA

HBD

109.1

PSA (Å²)

0.44

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C25H25F2N7O2
MW	493.52
Aromatic Rings	4
Heavy Atoms	36
NP-Likeness	-1.36

Activity Summary

IC50 15 meas. best 8.53

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cyclin-dependent kinase 4 CHEMBL331	IC50	8.53	8.53	2.9	2
Cyclin-dependent kinase 4/G1/S-specific cyclin-E1 CHEMBL3885554	IC50	8.44	8.44	3.6	1
Cyclin-dependent kinase 6 CHEMBL2508	IC50	8.12	8.12	7.6	2
Cyclin-dependent kinase 9 CHEMBL3116	IC50	8.04	8.04	9.2	2
Cyclin-dependent kinase 2 CHEMBL301	IC50	7.87	7.87	13.5	2
Cyclin-dependent kinase 1 CHEMBL308	IC50	7.39	7.39	41.1	2
Cyclin-dependent kinase 1/cyclin B1 CHEMBL1907602	IC50	6.5	6.5	319.8	1
COLO 205 CHEMBL614561	IC50	6.28	6.28	523.0	1
Cyclin-dependent kinase 7 CHEMBL3055	IC50	5.27	5.27	5367.0	2

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cyclin-dependent kinase 4	IC50	=	2.93	nM	8.53	LANCE Ultra ULight Assay: 1. Take 10 mM stock solution of the test compound, in ...	-
Cyclin-dependent kinase 4	IC50	=	2.93	nM	8.53	Inhibitory Activity Assay: 1. Take 10 mM stock solution of the test compound, in...	-
Cyclin-dependent kinase 4/G1/S-specific cyclin-E1	IC50	=	3.6	nM	8.44	Inhibition of human CDK4/cyclin D1 using ULight-substrate after 1 hr by LANCE as...	29459274
Cyclin-dependent kinase 6	IC50	=	7.58	nM	8.12	LANCE Ultra ULight Assay: 1. Take 10 mM stock solution of the test compound, in ...	-
Cyclin-dependent kinase 6	IC50	=	7.58	nM	8.12	Inhibitory Activity Assay: 1. Take 10 mM stock solution of the test compound, in...	-
Cyclin-dependent kinase 9	IC50	=	9.18	nM	8.04	LANCE Ultra ULight Assay: 1. Take 10 mM stock solution of the test compound, in ...	-
Cyclin-dependent kinase 9	IC50	=	9.18	nM	8.04	Inhibitory Activity Assay: 1. Take 10 mM stock solution of the test compound, in...	-
Cyclin-dependent kinase 2	IC50	=	13.5	nM	7.87	LANCE Ultra ULight Assay: 1. Take 10 mM stock solution of the test compound, in ...	-
Cyclin-dependent kinase 2	IC50	=	13.5	nM	7.87	Inhibitory Activity Assay: 1. Take 10 mM stock solution of the test compound, in...	-
Cyclin-dependent kinase 1	IC50	=	41.1	nM	7.39	LANCE Ultra ULight Assay: 1. Take 10 mM stock solution of the test compound, in ...	-
Cyclin-dependent kinase 1	IC50	=	41.1	nM	7.39	Inhibitory Activity Assay: 1. Take 10 mM stock solution of the test compound, in...	-
Cyclin-dependent kinase 1/cyclin B1	IC50	=	319.8	nM	6.5	Inhibition of human CDK1/Cyclin-B using ULight-substrate after 1 hr by LANCE ass...	29459274
COLO 205	IC50	=	523.0	nM	6.28	Antiproliferative activity against human COLO205 cells after 96 hrs by CCK8 assa...	29459274
Cyclin-dependent kinase 7	IC50	=	5367.0	nM	5.27	LANCE Ultra ULight Assay: 1. Take 10 mM stock solution of the test compound, in ...	-
Cyclin-dependent kinase 7	IC50	=	5367.0	nM	5.27	Inhibitory Activity Assay: 1. Take 10 mM stock solution of the test compound, in...	-

Literature References

PubMed	DOI	Target Context	# Activities
29459274	10.1016/j.ejmech.2018.02.022	Cyclin-dependent kinase 4/G1/S-specific cyclin-E1	1
29459274	10.1016/j.ejmech.2018.02.022	Cyclin-dependent kinase 1/cyclin B1	1
29459274	10.1016/j.ejmech.2018.02.022	COLO 205	1
29459274	10.1016/j.ejmech.2018.02.022	CDK4/CDK1	1

Data from ChEMBL 36 via Core Engine