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Compound Detail

CHEMBL4466497

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

Basic Information

ChEMBL ID CHEMBL4466497
Phase Preclinical
Structure Type MOL
InChI Key AKGTYSYXMRZPBV-UHFFFAOYSA-N
15
Targets
22
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

520.6
MW (Da)
4.89
ALogP
8
HBA
1
HBD
75.0
PSA (Ų)
0.39
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H34F2N8
MW 520.63
Aromatic Rings 4
Heavy Atoms 38
NP-Likeness -1.40

Activity Summary

IC50 22 meas. best 8.95

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 4
CHEMBL331
 IC50 8.95 8.95 1.1 2
Cyclin-dependent kinase 6
CHEMBL2508
 IC50 8.8 8.8 1.6 2
CDK4/Cyclin D3
CHEMBL3038472
 IC50 8.8 8.8 1.6 1
CDK6/cyclin D3
CHEMBL2111448
 IC50 8.69 8.69 2.0 1
T47D
CHEMBL614361
 IC50 8.14 8.14 7.2 1
Cyclin-dependent kinase 5
CHEMBL4036
 IC50 7.94 7.94 11.4 2
Cyclin-dependent kinase 9
CHEMBL3116
 IC50 7.79 7.79 16.2 2
MCF7
CHEMBL387
 IC50 7.78 7.78 16.7 1
CDK2/Cyclin A2
CHEMBL3038469
 IC50 7.67 7.67 21.5 1
ZR-75-1
CHEMBL614393
 IC50 7.65 7.65 22.4 1
COLO 205
CHEMBL614561
 IC50 7.4 7.4 39.9 1
Cyclin-dependent kinase 2
CHEMBL301
 IC50 7.26 7.26 54.9 2
Cyclin-dependent kinase 7
CHEMBL3055
 IC50 6.89 6.89 129.0 2
Cyclin-dependent kinase 1
CHEMBL308
 IC50 6.86 6.86 139.0 2
A549
CHEMBL392
 IC50 6.64 6.64 229.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 4 IC50 = 1.13 nM 8.95 Inhibitory Activity Assay: 1. Take 10 mM stock solution of the test compound, in... -
Cyclin-dependent kinase 4 IC50 = 1.13 nM 8.95 LANCE Ultra ULight Assay: 1. Take 10 mM stock solution of the test compound, in ... -
CDK4/Cyclin D3 IC50 = 1.58 nM 8.8 Inhibition of recombinant human full length N-terminal GST-tagged CDK4 (1 to 303... 31200237
Cyclin-dependent kinase 6 IC50 = 1.57 nM 8.8 LANCE Ultra ULight Assay: 1. Take 10 mM stock solution of the test compound, in ... -
Cyclin-dependent kinase 6 IC50 = 1.57 nM 8.8 Inhibitory Activity Assay: 1. Take 10 mM stock solution of the test compound, in... -
CDK6/cyclin D3 IC50 = 2.04 nM 8.69 Inhibition of recombinant human full length N-terminal GST-tagged CDK6 (1 to 326... 31200237
T47D IC50 = 7.21 nM 8.14 Antiproliferative activity against human T47D cells assessed as reduction in cel... 31200237
Cyclin-dependent kinase 5 IC50 = 11.4 nM 7.94 LANCE Ultra ULight Assay: 1. Take 10 mM stock solution of the test compound, in ... -
Cyclin-dependent kinase 5 IC50 = 11.4 nM 7.94 Inhibitory Activity Assay: 1. Take 10 mM stock solution of the test compound, in... -
Cyclin-dependent kinase 9 IC50 = 16.2 nM 7.79 LANCE Ultra ULight Assay: 1. Take 10 mM stock solution of the test compound, in ... -
Cyclin-dependent kinase 9 IC50 = 16.2 nM 7.79 Inhibitory Activity Assay: 1. Take 10 mM stock solution of the test compound, in... -
MCF7 IC50 = 16.7 nM 7.78 Antiproliferative activity against human MCF7 cells assessed as reduction in cel... 31200237
CDK2/Cyclin A2 IC50 = 21.5 nM 7.67 Inhibition of recombinant human full length N-terminal GST-tagged CDK2 (1 to 298... 31200237
ZR-75-1 IC50 = 22.4 nM 7.65 Antiproliferative activity against human ZR-75-1 cells assessed as reduction in ... 31200237
COLO 205 IC50 = 39.9 nM 7.4 Antiproliferative activity against human COLO205 cells assessed as reduction in ... 31200237
Cyclin-dependent kinase 2 IC50 = 54.9 nM 7.26 LANCE Ultra ULight Assay: 1. Take 10 mM stock solution of the test compound, in ... -
Cyclin-dependent kinase 2 IC50 = 54.9 nM 7.26 Inhibitory Activity Assay: 1. Take 10 mM stock solution of the test compound, in... -
Cyclin-dependent kinase 7 IC50 = 129.0 nM 6.89 LANCE Ultra ULight Assay: 1. Take 10 mM stock solution of the test compound, in ... -
Cyclin-dependent kinase 7 IC50 = 129.0 nM 6.89 Inhibitory Activity Assay: 1. Take 10 mM stock solution of the test compound, in... -
Cyclin-dependent kinase 1 IC50 = 139.0 nM 6.86 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