Compound Detail

CHEMBL4212532

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4212532
Phase	Preclinical
Structure Type	MOL
InChI Key	SSVSKCKWUAPYHI-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

520.6

MW (Da)

4.25

ALogP

HBA

HBD

92.1

PSA (Å²)

0.41

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C27H30F2N8O
MW	520.59
Aromatic Rings	4
Heavy Atoms	38
NP-Likeness	-1.62

Activity Summary

IC50 15 meas. best 8.79

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cyclin-dependent kinase 4 CHEMBL331	IC50	8.79	8.79	1.6	2
Cyclin-dependent kinase 4/G1/S-specific cyclin-E1 CHEMBL3885554	IC50	8.66	8.66	2.2	1
Cyclin-dependent kinase 6 CHEMBL2508	IC50	8.38	8.38	4.1	2
Cyclin-dependent kinase 9 CHEMBL3116	IC50	7.89	7.89	13.0	2
Cyclin-dependent kinase 2 CHEMBL301	IC50	7.47	7.47	33.7	2
COLO 205 CHEMBL614561	IC50	7.04	7.04	91.0	1
Cyclin-dependent kinase 1 CHEMBL308	IC50	7.01	7.01	97.2	2
Cyclin-dependent kinase 1/cyclin B1 CHEMBL1907602	IC50	6.41	6.41	388.5	1
Cyclin-dependent kinase 7 CHEMBL3055	IC50	6.04	6.04	913.0	2

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cyclin-dependent kinase 4	IC50	=	1.64	nM	8.79	LANCE Ultra ULight Assay: 1. Take 10 mM stock solution of the test compound, in ...	-
Cyclin-dependent kinase 4	IC50	=	1.64	nM	8.79	Inhibitory Activity Assay: 1. Take 10 mM stock solution of the test compound, in...	-
Cyclin-dependent kinase 4/G1/S-specific cyclin-E1	IC50	=	2.2	nM	8.66	Inhibition of human CDK4/cyclin D1 using ULight-substrate after 1 hr by LANCE as...	29459274
Cyclin-dependent kinase 6	IC50	=	4.14	nM	8.38	LANCE Ultra ULight Assay: 1. Take 10 mM stock solution of the test compound, in ...	-
Cyclin-dependent kinase 6	IC50	=	4.14	nM	8.38	Inhibitory Activity Assay: 1. Take 10 mM stock solution of the test compound, in...	-
Cyclin-dependent kinase 9	IC50	=	13.0	nM	7.89	LANCE Ultra ULight Assay: 1. Take 10 mM stock solution of the test compound, in ...	-
Cyclin-dependent kinase 9	IC50	=	13.0	nM	7.89	Inhibitory Activity Assay: 1. Take 10 mM stock solution of the test compound, in...	-
Cyclin-dependent kinase 2	IC50	=	33.7	nM	7.47	LANCE Ultra ULight Assay: 1. Take 10 mM stock solution of the test compound, in ...	-
Cyclin-dependent kinase 2	IC50	=	33.7	nM	7.47	Inhibitory Activity Assay: 1. Take 10 mM stock solution of the test compound, in...	-
COLO 205	IC50	=	91.0	nM	7.04	Antiproliferative activity against human COLO205 cells after 96 hrs by CCK8 assa...	29459274
Cyclin-dependent kinase 1	IC50	=	97.2	nM	7.01	LANCE Ultra ULight Assay: 1. Take 10 mM stock solution of the test compound, in ...	-
Cyclin-dependent kinase 1	IC50	=	97.2	nM	7.01	Inhibitory Activity Assay: 1. Take 10 mM stock solution of the test compound, in...	-
Cyclin-dependent kinase 1/cyclin B1	IC50	=	388.5	nM	6.41	Inhibition of human CDK1/Cyclin-B using ULight-substrate after 1 hr by LANCE ass...	29459274
Cyclin-dependent kinase 7	IC50	=	913.0	nM	6.04	LANCE Ultra ULight Assay: 1. Take 10 mM stock solution of the test compound, in ...	-
Cyclin-dependent kinase 7	IC50	=	913.0	nM	6.04	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