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Compound Detail

CHEMBL4438059

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Cc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(CCN(C)C)C5)ncc3F)cc2n1C1CCCCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4438059
Phase Preclinical
Structure Type MOL
InChI Key BAPMZESGRJMZNL-UHFFFAOYSA-N
11
Targets
14
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

546.7
MW (Da)
5.64
ALogP
8
HBA
1
HBD
75.0
PSA (Ų)
0.32
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H36F2N8
MW 546.67
Aromatic Rings 4
Heavy Atoms 40
NP-Likeness -1.40

Activity Summary

IC50 14 meas. best 8.99

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CDK4/Cyclin D3
CHEMBL3038472
 IC50 8.99 8.99 1.0 1
Cyclin-dependent kinase 4
CHEMBL331
 IC50 8.99 8.99 1.0 2
CDK6/cyclin D3
CHEMBL2111448
 IC50 8.62 8.62 2.4 1
Cyclin-dependent kinase 6
CHEMBL2508
 IC50 8.62 8.62 2.4 2
Cyclin-dependent kinase 2
CHEMBL301
 IC50 7.72 7.72 19.2 2
CDK2/Cyclin A2
CHEMBL3038469
 IC50 7.72 7.72 19.2 1
MCF7
CHEMBL387
 IC50 7.27 7.27 54.0 1
T47D
CHEMBL614361
 IC50 7.2 7.2 62.8 1
ZR-75-1
CHEMBL614393
 IC50 6.85 6.85 141.0 1
COLO 205
CHEMBL614561
 IC50 5.95 5.95 1130.0 1
A549
CHEMBL392
 IC50 5.82 5.82 1512.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CDK4/Cyclin D3 IC50 = 1.02 nM 8.99 Inhibition of recombinant human full length N-terminal GST-tagged CDK4 (1 to 303... 31200237
Cyclin-dependent kinase 4 IC50 = 1.02 nM 8.99 LANCE Ultra ULight Assay: 1. Take 10 mM stock solution of the test compound, in ... -
Cyclin-dependent kinase 4 IC50 = 1.02 nM 8.99 Inhibitory Activity Assay: 1. Take 10 mM stock solution of the test compound, in... -
CDK6/cyclin D3 IC50 = 2.41 nM 8.62 Inhibition of recombinant human full length N-terminal GST-tagged CDK6 (1 to 326... 31200237
Cyclin-dependent kinase 6 IC50 = 2.41 nM 8.62 LANCE Ultra ULight Assay: 1. Take 10 mM stock solution of the test compound, in ... -
Cyclin-dependent kinase 6 IC50 = 2.41 nM 8.62 Inhibitory Activity Assay: 1. Take 10 mM stock solution of the test compound, in... -
CDK2/Cyclin A2 IC50 = 19.2 nM 7.72 Inhibition of recombinant human full length N-terminal GST-tagged CDK2 (1 to 298... 31200237
Cyclin-dependent kinase 2 IC50 = 19.2 nM 7.72 LANCE Ultra ULight Assay: 1. Take 10 mM stock solution of the test compound, in ... -
Cyclin-dependent kinase 2 IC50 = 19.2 nM 7.72 Inhibitory Activity Assay: 1. Take 10 mM stock solution of the test compound, in... -
MCF7 IC50 = 54.0 nM 7.27 Antiproliferative activity against human MCF7 cells assessed as reduction in cel... 31200237
T47D IC50 = 62.8 nM 7.2 Antiproliferative activity against human T47D cells assessed as reduction in cel... 31200237
ZR-75-1 IC50 = 141.0 nM 6.85 Antiproliferative activity against human ZR-75-1 cells assessed as reduction in ... 31200237
COLO 205 IC50 = 1130.0 nM 5.95 Antiproliferative activity against human COLO205 cells assessed as reduction in ... 31200237
A549 IC50 = 1512.0 nM 5.82 Antiproliferative activity against human A549 cells assessed as reduction in cel... 31200237

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