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Compound Detail

CHEMBL4446626

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Cc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(CCN(C)C)C5)ncc3F)cc2n1C1CCCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4446626
Phase Preclinical
Structure Type MOL
InChI Key CZQMPFCNIINMMC-UHFFFAOYSA-N
15
Targets
15
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

532.6
MW (Da)
5.25
ALogP
8
HBA
1
HBD
75.0
PSA (Ų)
0.35
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 C29H34F2N8
MW 532.64
Aromatic Rings 4
Heavy Atoms 39
NP-Likeness -1.42

Activity Summary

IC50 15 meas. best 8.98

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CDK4/Cyclin D3
CHEMBL3038472
 IC50 8.98 8.98 1.0 1
Cyclin-dependent kinase 4
CHEMBL331
 IC50 8.98 8.98 1.0 1
CDK6/cyclin D3
CHEMBL2111448
 IC50 8.3 8.3 5.0 1
Cyclin-dependent kinase 6
CHEMBL2508
 IC50 8.3 8.3 5.0 1
T47D
CHEMBL614361
 IC50 7.32 7.32 47.7 1
MCF7
CHEMBL387
 IC50 7.31 7.31 49.3 1
Cyclin-dependent kinase 9
CHEMBL3116
 IC50 6.9 6.9 127.0 1
ZR-75-1
CHEMBL614393
 IC50 6.72 6.72 191.0 1
Cyclin-dependent kinase 5
CHEMBL4036
 IC50 6.54 6.54 288.0 1
A549
CHEMBL392
 IC50 6.29 6.29 514.0 1
COLO 205
CHEMBL614561
 IC50 6.24 6.24 578.0 1
Cyclin-dependent kinase 2
CHEMBL301
 IC50 6.17 6.17 670.0 1
CDK2/Cyclin A2
CHEMBL3038469
 IC50 6.17 6.17 670.0 1
Cyclin-dependent kinase 7
CHEMBL3055
 IC50 6.17 6.17 670.0 1
Cyclin-dependent kinase 1
CHEMBL308
 IC50 5.77 5.77 1702.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CDK4/Cyclin D3 IC50 = 1.04 nM 8.98 Inhibition of recombinant human full length N-terminal GST-tagged CDK4 (1 to 303... 31200237
Cyclin-dependent kinase 4 IC50 = 1.04 nM 8.98 LANCE Ultra ULight Assay: 1. Take 10 mM stock solution of the test compound, in ... -
CDK6/cyclin D3 IC50 = 5.01 nM 8.3 Inhibition of recombinant human full length N-terminal GST-tagged CDK6 (1 to 326... 31200237
Cyclin-dependent kinase 6 IC50 = 5.01 nM 8.3 LANCE Ultra ULight Assay: 1. Take 10 mM stock solution of the test compound, in ... -
T47D IC50 = 47.7 nM 7.32 Antiproliferative activity against human T47D cells assessed as reduction in cel... 31200237
MCF7 IC50 = 49.3 nM 7.31 Antiproliferative activity against human MCF7 cells assessed as reduction in cel... 31200237
Cyclin-dependent kinase 9 IC50 = 127.0 nM 6.9 LANCE Ultra ULight Assay: 1. Take 10 mM stock solution of the test compound, in ... -
ZR-75-1 IC50 = 191.0 nM 6.72 Antiproliferative activity against human ZR-75-1 cells assessed as reduction in ... 31200237
Cyclin-dependent kinase 5 IC50 = 288.0 nM 6.54 LANCE Ultra ULight Assay: 1. Take 10 mM stock solution of the test compound, in ... -
A549 IC50 = 514.0 nM 6.29 Antiproliferative activity against human A549 cells assessed as reduction in cel... 31200237
COLO 205 IC50 = 578.0 nM 6.24 Antiproliferative activity against human COLO205 cells assessed as reduction in ... 31200237
CDK2/Cyclin A2 IC50 = 670.0 nM 6.17 Inhibition of recombinant human full length N-terminal GST-tagged CDK2 (1 to 298... 31200237
Cyclin-dependent kinase 2 IC50 = 670.0 nM 6.17 LANCE Ultra ULight Assay: 1. Take 10 mM stock solution of the test compound, in ... -
Cyclin-dependent kinase 7 IC50 = 670.0 nM 6.17 LANCE Ultra ULight Assay: 1. Take 10 mM stock solution of the test compound, in ... -
Cyclin-dependent kinase 1 IC50 = 1702.0 nM 5.77 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