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Compound Detail

CHEMBL4550287

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Cc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(CCN(C)C)C5)ncc3F)cc2n1C(C)C1CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4550287
Phase Preclinical
Structure Type MOL
InChI Key VUKGJVXJRDQYFA-UHFFFAOYSA-N
15
Targets
22
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

532.6
MW (Da)
5.11
ALogP
8
HBA
1
HBD
75.0
PSA (Ų)
0.34
QED
2
Ro5 Violations
8
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 -1.37

Activity Summary

IC50 22 meas. best 9.02

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CDK4/Cyclin D3
CHEMBL3038472
 IC50 9.02 9.02 1.0 1
Cyclin-dependent kinase 4
CHEMBL331
 IC50 9.02 9.02 1.0 2
CDK6/cyclin D3
CHEMBL2111448
 IC50 8.83 8.83 1.5 1
Cyclin-dependent kinase 6
CHEMBL2508
 IC50 8.83 8.83 1.5 2
T47D
CHEMBL614361
 IC50 8.11 8.11 7.8 1
Cyclin-dependent kinase 9
CHEMBL3116
 IC50 7.97 7.97 10.7 2
Cyclin-dependent kinase 5
CHEMBL4036
 IC50 7.82 7.82 15.3 2
Cyclin-dependent kinase 2
CHEMBL301
 IC50 7.79 7.79 16.3 2
CDK2/Cyclin A2
CHEMBL3038469
 IC50 7.79 7.79 16.3 1
MCF7
CHEMBL387
 IC50 7.7 7.7 19.9 1
ZR-75-1
CHEMBL614393
 IC50 7.53 7.53 29.3 1
Cyclin-dependent kinase 7
CHEMBL3055
 IC50 7.21 7.21 61.0 2
COLO 205
CHEMBL614561
 IC50 7.08 7.08 84.0 1
Cyclin-dependent kinase 1
CHEMBL308
 IC50 6.99 6.99 102.0 2
A549
CHEMBL392
 IC50 6.98 6.98 105.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 4 IC50 = 0.96 nM 9.02 LANCE Ultra ULight Assay: 1. Take 10 mM stock solution of the test compound, in ... -
Cyclin-dependent kinase 4 IC50 = 0.96 nM 9.02 Inhibitory Activity Assay: 1. Take 10 mM stock solution of the test compound, in... -
CDK4/Cyclin D3 IC50 = 0.96 nM 9.02 Inhibition of recombinant human full length N-terminal GST-tagged CDK4 (1 to 303... 31200237
CDK6/cyclin D3 IC50 = 1.49 nM 8.83 Inhibition of recombinant human full length N-terminal GST-tagged CDK6 (1 to 326... 31200237
Cyclin-dependent kinase 6 IC50 = 1.49 nM 8.83 LANCE Ultra ULight Assay: 1. Take 10 mM stock solution of the test compound, in ... -
Cyclin-dependent kinase 6 IC50 = 1.49 nM 8.83 Inhibitory Activity Assay: 1. Take 10 mM stock solution of the test compound, in... -
T47D IC50 = 7.81 nM 8.11 Antiproliferative activity against human T47D cells assessed as reduction in cel... 31200237
Cyclin-dependent kinase 9 IC50 = 10.7 nM 7.97 LANCE Ultra ULight Assay: 1. Take 10 mM stock solution of the test compound, in ... -
Cyclin-dependent kinase 9 IC50 = 10.7 nM 7.97 Inhibitory Activity Assay: 1. Take 10 mM stock solution of the test compound, in... -
Cyclin-dependent kinase 5 IC50 = 15.3 nM 7.82 LANCE Ultra ULight Assay: 1. Take 10 mM stock solution of the test compound, in ... -
Cyclin-dependent kinase 5 IC50 = 15.3 nM 7.82 Inhibitory Activity Assay: 1. Take 10 mM stock solution of the test compound, in... -
CDK2/Cyclin A2 IC50 = 16.3 nM 7.79 Inhibition of recombinant human full length N-terminal GST-tagged CDK2 (1 to 298... 31200237
Cyclin-dependent kinase 2 IC50 = 16.3 nM 7.79 Inhibitory Activity Assay: 1. Take 10 mM stock solution of the test compound, in... -
Cyclin-dependent kinase 2 IC50 = 16.3 nM 7.79 LANCE Ultra ULight Assay: 1. Take 10 mM stock solution of the test compound, in ... -
MCF7 IC50 = 19.9 nM 7.7 Antiproliferative activity against human MCF7 cells assessed as reduction in cel... 31200237
ZR-75-1 IC50 = 29.3 nM 7.53 Antiproliferative activity against human ZR-75-1 cells assessed as reduction in ... 31200237
Cyclin-dependent kinase 7 IC50 = 61.0 nM 7.21 LANCE Ultra ULight Assay: 1. Take 10 mM stock solution of the test compound, in ... -
Cyclin-dependent kinase 7 IC50 = 61.0 nM 7.21 Inhibitory Activity Assay: 1. Take 10 mM stock solution of the test compound, in... -
COLO 205 IC50 = 84.0 nM 7.08 Antiproliferative activity against human COLO205 cells assessed as reduction in ... 31200237
Cyclin-dependent kinase 1 IC50 = 102.0 nM 6.99 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