Compound Detail

CHEMBL4213756

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COCCN1CCc2nc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)ccc2C1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4213756
Phase	Preclinical
Structure Type	MOL
InChI Key	ROMAHJZEHBXJSU-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

493.6

MW (Da)

4.80

ALogP

HBA

HBD

81.0

PSA (Å²)

0.40

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C26H29F2N7O
MW	493.56
Aromatic Rings	4
Heavy Atoms	36
NP-Likeness	-1.50

Activity Summary

IC50 15 meas. best 8.62

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cyclin-dependent kinase 4 CHEMBL331	IC50	8.62	8.62	2.4	2
Cyclin-dependent kinase 4/G1/S-specific cyclin-E1 CHEMBL3885554	IC50	8.49	8.49	3.2	1
Cyclin-dependent kinase 6 CHEMBL2508	IC50	8.14	8.14	7.3	2
Cyclin-dependent kinase 9 CHEMBL3116	IC50	7.83	7.83	14.8	2
Cyclin-dependent kinase 2 CHEMBL301	IC50	7.67	7.67	21.5	2
Cyclin-dependent kinase 1 CHEMBL308	IC50	6.88	6.88	132.0	2
COLO 205 CHEMBL614561	IC50	6.48	6.48	328.0	1
Cyclin-dependent kinase 1/cyclin B1 CHEMBL1907602	IC50	6.29	6.29	507.1	1
Cyclin-dependent kinase 7 CHEMBL3055	IC50	5.96	5.96	1094.0	2

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cyclin-dependent kinase 4	IC50	=	2.37	nM	8.62	LANCE Ultra ULight Assay: 1. Take 10 mM stock solution of the test compound, in ...	-
Cyclin-dependent kinase 4	IC50	=	2.37	nM	8.62	Inhibitory Activity Assay: 1. Take 10 mM stock solution of the test compound, in...	-
Cyclin-dependent kinase 4/G1/S-specific cyclin-E1	IC50	=	3.2	nM	8.49	Inhibition of human CDK4/cyclin D1 using ULight-substrate after 1 hr by LANCE as...	29459274
Cyclin-dependent kinase 6	IC50	=	7.26	nM	8.14	LANCE Ultra ULight Assay: 1. Take 10 mM stock solution of the test compound, in ...	-
Cyclin-dependent kinase 6	IC50	=	7.26	nM	8.14	Inhibitory Activity Assay: 1. Take 10 mM stock solution of the test compound, in...	-
Cyclin-dependent kinase 9	IC50	=	14.8	nM	7.83	LANCE Ultra ULight Assay: 1. Take 10 mM stock solution of the test compound, in ...	-
Cyclin-dependent kinase 9	IC50	=	14.8	nM	7.83	Inhibitory Activity Assay: 1. Take 10 mM stock solution of the test compound, in...	-
Cyclin-dependent kinase 2	IC50	=	21.5	nM	7.67	LANCE Ultra ULight Assay: 1. Take 10 mM stock solution of the test compound, in ...	-
Cyclin-dependent kinase 2	IC50	=	21.5	nM	7.67	Inhibitory Activity Assay: 1. Take 10 mM stock solution of the test compound, in...	-
Cyclin-dependent kinase 1	IC50	=	132.0	nM	6.88	LANCE Ultra ULight Assay: 1. Take 10 mM stock solution of the test compound, in ...	-
Cyclin-dependent kinase 1	IC50	=	132.0	nM	6.88	Inhibitory Activity Assay: 1. Take 10 mM stock solution of the test compound, in...	-
COLO 205	IC50	=	328.0	nM	6.48	Antiproliferative activity against human COLO205 cells after 96 hrs by CCK8 assa...	29459274
Cyclin-dependent kinase 1/cyclin B1	IC50	=	507.1	nM	6.29	Inhibition of human CDK1/Cyclin-B using ULight-substrate after 1 hr by LANCE ass...	29459274
Cyclin-dependent kinase 7	IC50	=	1094.0	nM	5.96	LANCE Ultra ULight Assay: 1. Take 10 mM stock solution of the test compound, in ...	-
Cyclin-dependent kinase 7	IC50	=	1094.0	nM	5.96	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