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Compound Detail

CHEMBL4453095

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Cc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(CCN(C)C)C5)ncc3F)cc2n1[C@H]1CC[C@H](C)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4453095
Phase Preclinical
Structure Type MOL
InChI Key IHSJJFRMGGAMME-UILWBTOOSA-N
11
Targets
14
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

560.7
MW (Da)
5.89
ALogP
8
HBA
1
HBD
75.0
PSA (Ų)
0.30
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 C31H38F2N8
MW 560.70
Aromatic Rings 4
Heavy Atoms 41
NP-Likeness -1.34

Activity Summary

IC50 14 meas. best 8.79

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CDK4/Cyclin D3
CHEMBL3038472
 IC50 8.79 8.79 1.6 1
Cyclin-dependent kinase 4
CHEMBL331
 IC50 8.79 8.79 1.6 2
CDK6/cyclin D3
CHEMBL2111448
 IC50 8.65 8.65 2.2 1
Cyclin-dependent kinase 6
CHEMBL2508
 IC50 8.65 8.65 2.2 2
Cyclin-dependent kinase 2
CHEMBL301
 IC50 6.94 6.94 116.0 2
CDK2/Cyclin A2
CHEMBL3038469
 IC50 6.94 6.94 116.0 1
T47D
CHEMBL614361
 IC50 6.93 6.93 118.0 1
MCF7
CHEMBL387
 IC50 6.62 6.62 239.0 1
ZR-75-1
CHEMBL614393
 IC50 6.17 6.17 674.0 1
COLO 205
CHEMBL614561
 IC50 5.76 5.76 1728.0 1
A549
CHEMBL392
 IC50 5.66 5.66 2192.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CDK4/Cyclin D3 IC50 = 1.61 nM 8.79 Inhibition of recombinant human full length N-terminal GST-tagged CDK4 (1 to 303... 31200237
Cyclin-dependent kinase 4 IC50 = 1.61 nM 8.79 LANCE Ultra ULight Assay: 1. Take 10 mM stock solution of the test compound, in ... -
Cyclin-dependent kinase 4 IC50 = 1.61 nM 8.79 Inhibitory Activity Assay: 1. Take 10 mM stock solution of the test compound, in... -
CDK6/cyclin D3 IC50 = 2.23 nM 8.65 Inhibition of recombinant human full length N-terminal GST-tagged CDK6 (1 to 326... 31200237
Cyclin-dependent kinase 6 IC50 = 2.23 nM 8.65 LANCE Ultra ULight Assay: 1. Take 10 mM stock solution of the test compound, in ... -
Cyclin-dependent kinase 6 IC50 = 2.23 nM 8.65 Inhibitory Activity Assay: 1. Take 10 mM stock solution of the test compound, in... -
CDK2/Cyclin A2 IC50 = 116.0 nM 6.94 Inhibition of recombinant human full length N-terminal GST-tagged CDK2 (1 to 298... 31200237
Cyclin-dependent kinase 2 IC50 = 116.0 nM 6.94 LANCE Ultra ULight Assay: 1. Take 10 mM stock solution of the test compound, in ... -
Cyclin-dependent kinase 2 IC50 = 116.0 nM 6.94 Inhibitory Activity Assay: 1. Take 10 mM stock solution of the test compound, in... -
T47D IC50 = 118.0 nM 6.93 Antiproliferative activity against human T47D cells assessed as reduction in cel... 31200237
MCF7 IC50 = 239.0 nM 6.62 Antiproliferative activity against human MCF7 cells assessed as reduction in cel... 31200237
ZR-75-1 IC50 = 674.0 nM 6.17 Antiproliferative activity against human ZR-75-1 cells assessed as reduction in ... 31200237
COLO 205 IC50 = 1728.0 nM 5.76 Antiproliferative activity against human COLO205 cells assessed as reduction in ... 31200237
A549 IC50 = 2192.0 nM 5.66 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