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Compound Detail

CHEMBL4292139

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CCC1(CC)C(C)=Nc2c(F)cc(-c3nc(Nc4ccc(N5CCN(C)CC5)cn4)ncc3F)cc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4292139
Phase Preclinical
Structure Type MOL
InChI Key ZTEGEMFKBZMGOF-UHFFFAOYSA-N
6
Targets
12
Activities
1
Assay Types
4
PK Parameters
5
Publications
0
Known Names

Molecular Properties

491.6
MW (Da)
5.48
ALogP
7
HBA
1
HBD
69.5
PSA (Ų)
0.49
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H31F2N7
MW 491.59
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness -1.04

Activity Summary

IC50 12 meas. best 8.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CDK6/cyclin D3
CHEMBL2111448
 IC50 8.05 8.0425 9.0 4
Cyclin-dependent kinase 4/cyclin D1
CHEMBL1907601
 IC50 8.0 8.0 10.0 1
Cyclin-dependent kinase 1/ G1/S-specific cyclin-D3
CHEMBL4296065
 IC50 7.79 7.79 16.4 2
CDK1/Cyclin A
CHEMBL3038467
 IC50 7.02 7.02 96.0 1
CDK2/Cyclin-E2
CHEMBL4523633
 IC50 7.02 7.02 95.7 3
Serine/threonine-protein kinase pim-1
CHEMBL2147
 IC50 6.16 6.16 686.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 204.0 ng.hr.mL-1 Rattus norvegicus
AUC 213.0 ng.hr.mL-1 Rattus norvegicus
CL 167.2 mL.min-1.kg-1 Rattus norvegicus
T1/2 1.4 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CDK6/cyclin D3 IC50 = 9.0 nM 8.05 Inhibition of CDK6/Cyclin-D3 (unknown origin) using histoneH1 as substrate after... 29247857
CDK6/cyclin D3 IC50 = 9.02 nM 8.04 Kinase Inhibitory Activity Assay: 1.2.2 Preparation of kinase solution: Kina... -
CDK6/cyclin D3 IC50 = 9.02 nM 8.04 Kinase Inhibitory Activity Assay: 1.2.2 Preparation of kinase solution: Kina... -
CDK6/cyclin D3 IC50 = 9.02 nM 8.04 Kinase Inhibitory Activity Assay: 1.2.2 Preparation of kinase solution: Kina... -
Cyclin-dependent kinase 4/cyclin D1 IC50 = 10.0 nM 8.0 Inhibition of CDK4/Cyclin-D1 (unknown origin) using histone-H1 as substrate afte... 29247857
Cyclin-dependent kinase 1/ G1/S-specific cyclin-D3 IC50 = 16.4 nM 7.79 Kinase Inhibitory Activity Assay: 1.2.2 Preparation of kinase solution: Kina... -
Cyclin-dependent kinase 1/ G1/S-specific cyclin-D3 IC50 = 16.4 nM 7.79 Kinase Inhibitory Activity Assay: 1.2.2 Preparation of kinase solution: Kina... -
CDK1/Cyclin A IC50 = 96.0 nM 7.02 Inhibition of CDK1/Cyclin-A2 (unknown origin) using histone-H1 as substrate afte... 29247857
CDK2/Cyclin-E2 IC50 = 95.7 nM 7.02 Kinase Inhibitory Activity Assay: 1.2.2 Preparation of kinase solution: Kina... -
CDK2/Cyclin-E2 IC50 = 95.7 nM 7.02 Kinase Inhibitory Activity Assay: 1.2.2 Preparation of kinase solution: Kina... -
CDK2/Cyclin-E2 IC50 = 95.7 nM 7.02 Kinase Inhibitory Activity Assay: 1.2.2 Preparation of kinase solution: Kina... -
Serine/threonine-protein kinase pim-1 IC50 = 686.0 nM 6.16 Kinase Inhibitory Activity Assay: 1.2.2 Preparation of kinase solution: Kina... -

Literature References

PubMed DOI Target Context # Activities
29247857 10.1016/j.ejmech.2017.12.003 Rattus norvegicus 5
29247857 10.1016/j.ejmech.2017.12.003 Unchecked 1
29247857 10.1016/j.ejmech.2017.12.003 CDK1/Cyclin A 1
29247857 10.1016/j.ejmech.2017.12.003 Cyclin-dependent kinase 4/cyclin D1 1
29247857 10.1016/j.ejmech.2017.12.003 CDK6/cyclin D3 1

Data from ChEMBL 36 via Core Engine