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Compound Detail

CHEMBL4462493

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CCC(CC)n1c(C)nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(CCN(C)C)C5)ncc3F)cc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4462493
Phase Preclinical
Structure Type MOL
InChI Key POTKDJWRAMHALZ-UHFFFAOYSA-N
15
Targets
22
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

534.7
MW (Da)
5.50
ALogP
8
HBA
1
HBD
75.0
PSA (Ų)
0.30
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H36F2N8
MW 534.66
Aromatic Rings 4
Heavy Atoms 39
NP-Likeness -1.43

Activity Summary

IC50 22 meas. best 8.97

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CDK4/Cyclin D3
CHEMBL3038472
 IC50 8.97 8.97 1.1 1
Cyclin-dependent kinase 4
CHEMBL331
 IC50 8.97 8.97 1.1 2
CDK6/cyclin D3
CHEMBL2111448
 IC50 8.81 8.81 1.6 1
Cyclin-dependent kinase 6
CHEMBL2508
 IC50 8.81 8.81 1.6 2
T47D
CHEMBL614361
 IC50 8.08 8.08 8.3 1
Cyclin-dependent kinase 9
CHEMBL3116
 IC50 7.9 7.9 12.5 2
MCF7
CHEMBL387
 IC50 7.9 7.9 12.6 1
ZR-75-1
CHEMBL614393
 IC50 7.87 7.87 13.6 1
Cyclin-dependent kinase 2
CHEMBL301
 IC50 7.76 7.76 17.4 2
CDK2/Cyclin A2
CHEMBL3038469
 IC50 7.76 7.76 17.4 1
Cyclin-dependent kinase 5
CHEMBL4036
 IC50 7.54 7.54 29.0 2
Cyclin-dependent kinase 7
CHEMBL3055
 IC50 7.42 7.42 38.1 2
COLO 205
CHEMBL614561
 IC50 7.17 7.17 68.0 1
Cyclin-dependent kinase 1
CHEMBL308
 IC50 6.76 6.76 172.0 2
A549
CHEMBL392
 IC50 6.75 6.75 179.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 4 IC50 = 1.08 nM 8.97 LANCE Ultra ULight Assay: 1. Take 10 mM stock solution of the test compound, in ... -
Cyclin-dependent kinase 4 IC50 = 1.08 nM 8.97 Inhibitory Activity Assay: 1. Take 10 mM stock solution of the test compound, in... -
CDK4/Cyclin D3 IC50 = 1.08 nM 8.97 Inhibition of recombinant human full length N-terminal GST-tagged CDK4 (1 to 303... 31200237
CDK6/cyclin D3 IC50 = 1.55 nM 8.81 Inhibition of recombinant human full length N-terminal GST-tagged CDK6 (1 to 326... 31200237
Cyclin-dependent kinase 6 IC50 = 1.55 nM 8.81 LANCE Ultra ULight Assay: 1. Take 10 mM stock solution of the test compound, in ... -
Cyclin-dependent kinase 6 IC50 = 1.55 nM 8.81 Inhibitory Activity Assay: 1. Take 10 mM stock solution of the test compound, in... -
T47D IC50 = 8.26 nM 8.08 Antiproliferative activity against human T47D cells assessed as reduction in cel... 31200237
MCF7 IC50 = 12.6 nM 7.9 Antiproliferative activity against human MCF7 cells assessed as reduction in cel... 31200237
Cyclin-dependent kinase 9 IC50 = 12.5 nM 7.9 LANCE Ultra ULight Assay: 1. Take 10 mM stock solution of the test compound, in ... -
Cyclin-dependent kinase 9 IC50 = 12.5 nM 7.9 Inhibitory Activity Assay: 1. Take 10 mM stock solution of the test compound, in... -
ZR-75-1 IC50 = 13.6 nM 7.87 Antiproliferative activity against human ZR-75-1 cells assessed as reduction in ... 31200237
CDK2/Cyclin A2 IC50 = 17.4 nM 7.76 Inhibition of recombinant human full length N-terminal GST-tagged CDK2 (1 to 298... 31200237
Cyclin-dependent kinase 2 IC50 = 17.4 nM 7.76 Inhibitory Activity Assay: 1. Take 10 mM stock solution of the test compound, in... -
Cyclin-dependent kinase 2 IC50 = 17.4 nM 7.76 LANCE Ultra ULight Assay: 1. Take 10 mM stock solution of the test compound, in ... -
Cyclin-dependent kinase 5 IC50 = 29.0 nM 7.54 LANCE Ultra ULight Assay: 1. Take 10 mM stock solution of the test compound, in ... -
Cyclin-dependent kinase 5 IC50 = 29.0 nM 7.54 Inhibitory Activity Assay: 1. Take 10 mM stock solution of the test compound, in... -
Cyclin-dependent kinase 7 IC50 = 38.1 nM 7.42 LANCE Ultra ULight Assay: 1. Take 10 mM stock solution of the test compound, in ... -
Cyclin-dependent kinase 7 IC50 = 38.1 nM 7.42 Inhibitory Activity Assay: 1. Take 10 mM stock solution of the test compound, in... -
COLO 205 IC50 = 68.0 nM 7.17 Antiproliferative activity against human COLO205 cells assessed as reduction in ... 31200237
Cyclin-dependent kinase 1 IC50 = 172.0 nM 6.76 LANCE Ultra ULight Assay: 1. Take 10 mM stock solution of the test compound, in ... -

Literature References

PubMed DOI Target Context # Activities
31200237 10.1016/j.ejmech.2019.06.005 CDK4/Cyclin D3 1
31200237 10.1016/j.ejmech.2019.06.005 CDK6/cyclin D3 1
31200237 10.1016/j.ejmech.2019.06.005 CDK2/Cyclin A2 1
31200237 10.1016/j.ejmech.2019.06.005 MCF7 1
31200237 10.1016/j.ejmech.2019.06.005 T47D 1
31200237 10.1016/j.ejmech.2019.06.005 ZR-75-1 1
31200237 10.1016/j.ejmech.2019.06.005 COLO 205 1
31200237 10.1016/j.ejmech.2019.06.005 A549 1

Data from ChEMBL 36 via Core Engine