Compound Detail

CHEMBL4208172

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CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4cc(F)c5nc6n(c5c4)C(C)(C)CC6)n3)nc2)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4208172
Phase	Preclinical
Structure Type	MOL
InChI Key	LCDCVRYMEWMBEV-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

518.6

MW (Da)

4.73

ALogP

HBA

HBD

75.0

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	C28H32F2N8
MW	518.62
Aromatic Rings	4
Heavy Atoms	38
NP-Likeness	-1.20

Activity Summary

IC50 12 meas. best 9.85

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cyclin-dependent kinase 4 CHEMBL331	IC50	9.85	8.99	0.1	2
Cyclin-dependent kinase 6 CHEMBL2508	IC50	9.05	8.81	0.9	2
Cyclin-dependent kinase 2 CHEMBL301	IC50	7.29	7.29	51.1	1
Cyclin-dependent kinase 5 CHEMBL4036	IC50	6.88	6.88	132.0	1
MDA-MB-231 CHEMBL400	IC50	6.63	6.63	232.0	1
CDK6/cyclin D3 CHEMBL2111448	IC50	6.05	6.05	900.0	1
CDK1/Cyclin A CHEMBL3038467	IC50	5.57	5.57	2670.0	1
Cyclin-dependent kinase 1/ G1/S-specific cyclin-D3 CHEMBL4296065	IC50	5.57	5.57	2670.0	1
Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240	IC50	5.2	5.2	6380.0	1
CDK4/Cyclin D3 CHEMBL3038472	IC50	5.13	5.13	7400.0	1

Pharmacokinetic Data

Parameter	Value	Units	Species
AUC	3746.0	ng.hr.mL-1	Rattus norvegicus
Cmax	661.37	nM	Rattus norvegicus
MRT	7.58	hr	Rattus norvegicus
T1/2	4.62	hr	Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cyclin-dependent kinase 4	IC50	=	0.14	nM	9.85	CDK4 Inhibition Assay: Test compounds (compound of the present invention, refere...	-
Cyclin-dependent kinase 6	IC50	=	0.9	nM	9.05	Inhibition of recombinant human full length CDK6 expressed in baculovirus infect...	29429832
Cyclin-dependent kinase 6	IC50	=	2.71	nM	8.57	CDK6 Inhibition Assay: Test compounds (compound of the present invention, refere...	-
Cyclin-dependent kinase 4	IC50	=	7.4	nM	8.13	Inhibition of CDK4 (unknown origin) after 90 mins by ADP-Glo assay	29429832
Cyclin-dependent kinase 2	IC50	=	51.1	nM	7.29	CDK2 Inhibition Assay: Test compounds (compound of the present invention, refere...	-
Cyclin-dependent kinase 5	IC50	=	132.0	nM	6.88	CDK5 Inhibition Assay: Test compounds (compound of the present invention, refere...	-
MDA-MB-231	IC50	=	232.0	nM	6.63	Antiproliferative activity against human MDA-MB-231 cells after 72 hrs by DAPI s...	29429832
CDK6/cyclin D3	IC50	=	900.0	nM	6.05	Inhibition Assay: In vitro inhibition of CDK (CDK1, CDK4, CDK6) activity by comp...	-
Cyclin-dependent kinase 1/ G1/S-specific cyclin-D3	IC50	=	2670.0	nM	5.57	Inhibition of recombinant human full length CDK1/Cyclin D3 expressed in baculovi...	29429832
CDK1/Cyclin A	IC50	=	2670.0	nM	5.57	Inhibition Assay: In vitro inhibition of CDK (CDK1, CDK4, CDK6) activity by comp...	-
Voltage-gated inwardly rectifying potassium channel KCNH2	IC50	=	6380.0	nM	5.2	Inhibition of human ERG	29429832
CDK4/Cyclin D3	IC50	=	7400.0	nM	5.13	Inhibition Assay: In vitro inhibition of CDK (CDK1, CDK4, CDK6) activity by comp...	-

Literature References

PubMed	DOI	Target Context	# Activities
29429832	10.1016/j.bmcl.2017.12.068	Rattus norvegicus	6
29429832	10.1016/j.bmcl.2017.12.068	Cyclin-dependent kinase 4	1
29429832	10.1016/j.bmcl.2017.12.068	Cyclin-dependent kinase 1/ G1/S-specific cyclin-D3	1
29429832	10.1016/j.bmcl.2017.12.068	Cyclin-dependent kinase 6	1
29429832	10.1016/j.bmcl.2017.12.068	MDA-MB-231	1
29429832	10.1016/j.bmcl.2017.12.068	Voltage-gated inwardly rectifying potassium channel KCNH2	1

Data from ChEMBL 36 via Core Engine