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Compound Detail

CHEMBL4277525

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CC1=Nc2c(F)cc(-c3nc(Nc4ccc(N5CCNCC5)cn4)ncc3F)cc2C12CCCC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4277525
Phase Preclinical
Structure Type MOL
InChI Key QNUFZYZRLJGZJL-UHFFFAOYSA-N
7
Targets
17
Activities
1
Assay Types
9
PK Parameters
6
Publications
0
Known Names

Molecular Properties

475.6
MW (Da)
4.89
ALogP
7
HBA
2
HBD
78.3
PSA (Ų)
0.56
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H27F2N7
MW 475.55
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -0.92

Activity Summary

IC50 17 meas. best 9.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 1/ G1/S-specific cyclin-D3
CHEMBL4296065
 IC50 9.38 9.38 0.4 3
CDK6/cyclin D3
CHEMBL2111448
 IC50 8.22 8.196 6.0 5
Cyclin-dependent kinase 4/cyclin D1
CHEMBL1907601
 IC50 8.1 8.1 8.0 1
Serine/threonine-protein kinase pim-1
CHEMBL2147
 IC50 7.82 7.82 15.1 2
Cyclin-dependent kinase 4/G1/S-specific cyclin-E1
CHEMBL3885554
 IC50 7.09 7.09 80.9 1
CDK1/Cyclin A
CHEMBL3038467
 IC50 6.82 6.82 152.0 1
CDK2/Cyclin-E2
CHEMBL4523633
 IC50 6.82 6.82 152.0 4

Pharmacokinetic Data

Parameter Value Units Species
AUC 949.0 ng.hr.mL-1 Rattus norvegicus
AUC 671.0 ng.hr.mL-1 Rattus norvegicus
AUC 1000.0 ng.hr.mL-1 Rattus norvegicus
CL 49.2 mL.min-1.g-1 Mus musculus
CL 34.7 mL.min-1.kg-1 Rattus norvegicus
Cmax 119.02 nM Rattus norvegicus
F 28.0 % Rattus norvegicus
T1/2 0.47 hr Mus musculus
T1/2 5.8 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 1/ G1/S-specific cyclin-D3 IC50 = 0.42 nM 9.38 Kinase Inhibitory Activity Assay: 1.2.2 Preparation of kinase solution: Kina... -
Cyclin-dependent kinase 1/ G1/S-specific cyclin-D3 IC50 = 0.42 nM 9.38 Kinase Inhibitory Activity Assay: 1.2.2 Preparation of kinase solution: Kina... -
Cyclin-dependent kinase 1/ G1/S-specific cyclin-D3 IC50 = 0.42 nM 9.38 Kinase Inhibitory Activity Assay: 1.2.2 Preparation of kinase solution: Kina... -
CDK6/cyclin D3 IC50 = 6.0 nM 8.22 Inhibition of CDK6/Cyclin-D3 (unknown origin) using histoneH1 as substrate after... 29247857
CDK6/cyclin D3 IC50 = 6.45 nM 8.19 Kinase Inhibitory Activity Assay: 1.2.2 Preparation of kinase solution: Kina... -
CDK6/cyclin D3 IC50 = 6.45 nM 8.19 Kinase Inhibitory Activity Assay: 1.2.2 Preparation of kinase solution: Kina... -
CDK6/cyclin D3 IC50 = 6.45 nM 8.19 Kinase Inhibitory Activity Assay: 1.2.2 Preparation of kinase solution: Kina... -
CDK6/cyclin D3 IC50 = 6.45 nM 8.19 Kinase Inhibitory Activity Assay: 1.2.2 Preparation of kinase solution: Kina... -
Cyclin-dependent kinase 4/cyclin D1 IC50 = 8.0 nM 8.1 Inhibition of CDK4/Cyclin-D1 (unknown origin) using histone-H1 as substrate afte... 29247857
Serine/threonine-protein kinase pim-1 IC50 = 15.1 nM 7.82 Kinase Inhibitory Activity Assay: 1.2.2 Preparation of kinase solution: Kina... -
Serine/threonine-protein kinase pim-1 IC50 = 15.1 nM 7.82 Kinase Inhibitory Activity Assay: 1.2.2 Preparation of kinase solution: Kina... -
Cyclin-dependent kinase 4/G1/S-specific cyclin-E1 IC50 = 80.9 nM 7.09 Kinase Inhibitory Activity Assay: 1.2.2 Preparation of kinase solution: Kina... -
CDK1/Cyclin A IC50 = 152.0 nM 6.82 Inhibition of CDK1/Cyclin-A2 (unknown origin) using histone-H1 as substrate afte... 29247857
CDK2/Cyclin-E2 IC50 = 152.0 nM 6.82 Kinase Inhibitory Activity Assay: 1.2.2 Preparation of kinase solution: Kina... -
CDK2/Cyclin-E2 IC50 = 152.0 nM 6.82 Kinase Inhibitory Activity Assay: 1.2.2 Preparation of kinase solution: Kina... -
CDK2/Cyclin-E2 IC50 = 152.0 nM 6.82 Kinase Inhibitory Activity Assay: 1.2.2 Preparation of kinase solution: Kina... -
CDK2/Cyclin-E2 IC50 = 152.0 nM 6.82 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 8
29247857 10.1016/j.ejmech.2017.12.003 ADMET 4
29247857 10.1016/j.ejmech.2017.12.003 CDK6/cyclin D3 1
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

Data from ChEMBL 36 via Core Engine