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Compound Detail

CHEMBL4276993

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CC1=Nc2ccc(-c3nc(Nc4ccc(N5CCNCC5)cn4)ncc3F)cc2C12CCCC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4276993
Phase Preclinical
Structure Type MOL
InChI Key IPHOLKTXQVULGA-UHFFFAOYSA-N
5
Targets
8
Activities
1
Assay Types
7
PK Parameters
5
Publications
0
Known Names

Molecular Properties

457.6
MW (Da)
4.75
ALogP
7
HBA
2
HBD
78.3
PSA (Ų)
0.59
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 C26H28FN7
MW 457.56
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -0.87

Activity Summary

IC50 8 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 4/cyclin D1
CHEMBL1907601
 IC50 8.4 8.4 4.0 1
CDK6/cyclin D3
CHEMBL2111448
 IC50 8.4 8.3933 4.0 3
Serine/threonine-protein kinase pim-1
CHEMBL2147
 IC50 7.54 7.54 28.6 1
CDK1/Cyclin A
CHEMBL3038467
 IC50 6.63 6.63 234.0 1
CDK2/Cyclin-E2
CHEMBL4523633
 IC50 6.63 6.63 234.0 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 1145.0 ng.hr.mL-1 Rattus norvegicus
AUC 980.0 ng.hr.mL-1 Rattus norvegicus
AUC 1180.0 ng.hr.mL-1 Rattus norvegicus
CL 28.3 mL.min-1.kg-1 Rattus norvegicus
Cmax 175.5 nM Rattus norvegicus
F 34.0 % Rattus norvegicus
T1/2 4.8 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 4/cyclin D1 IC50 = 4.0 nM 8.4 Inhibition of CDK4/Cyclin-D1 (unknown origin) using histone-H1 as substrate afte... 29247857
CDK6/cyclin D3 IC50 = 4.0 nM 8.4 Inhibition of CDK6/Cyclin-D3 (unknown origin) using histoneH1 as substrate after... 29247857
CDK6/cyclin D3 IC50 = 4.07 nM 8.39 Kinase Inhibitory Activity Assay: 1.2.2 Preparation of kinase solution: Kina... -
CDK6/cyclin D3 IC50 = 4.07 nM 8.39 Kinase Inhibitory Activity Assay: 1.2.2 Preparation of kinase solution: Kina... -
Serine/threonine-protein kinase pim-1 IC50 = 28.6 nM 7.54 Kinase Inhibitory Activity Assay: 1.2.2 Preparation of kinase solution: Kina... -
CDK1/Cyclin A IC50 = 234.0 nM 6.63 Inhibition of CDK1/Cyclin-A2 (unknown origin) using histone-H1 as substrate afte... 29247857
CDK2/Cyclin-E2 IC50 = 234.0 nM 6.63 Kinase Inhibitory Activity Assay: 1.2.2 Preparation of kinase solution: Kina... -
CDK2/Cyclin-E2 IC50 = 234.0 nM 6.63 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 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