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Compound Detail

CHEMBL4455210

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Cc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(CCN(C)C)C5)ncc3F)cc2n1C1CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4455210
Phase Preclinical
Structure Type MOL
InChI Key UZUCFTPPULEGQO-UHFFFAOYSA-N
15
Targets
22
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

504.6
MW (Da)
4.47
ALogP
8
HBA
1
HBD
75.0
PSA (Ų)
0.40
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H30F2N8
MW 504.59
Aromatic Rings 4
Heavy Atoms 37
NP-Likeness -1.49

Activity Summary

IC50 22 meas. best 8.71

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CDK4/Cyclin D3
CHEMBL3038472
 IC50 8.71 8.71 1.9 1
CDK6/cyclin D3
CHEMBL2111448
 IC50 8.56 8.56 2.8 1
Cyclin-dependent kinase 6
CHEMBL2508
 IC50 8.42 8.42 3.8 2
Cyclin-dependent kinase 4
CHEMBL331
 IC50 8.41 8.41 3.9 2
T47D
CHEMBL614361
 IC50 7.71 7.71 19.4 1
MCF7
CHEMBL387
 IC50 7.7 7.7 20.1 1
ZR-75-1
CHEMBL614393
 IC50 7.33 7.33 46.4 1
Cyclin-dependent kinase 5
CHEMBL4036
 IC50 7.04 7.04 91.5 2
CDK2/Cyclin A2
CHEMBL3038469
 IC50 6.84 6.84 145.0 1
Cyclin-dependent kinase 7
CHEMBL3055
 IC50 6.65 6.65 223.0 2
COLO 205
CHEMBL614561
 IC50 6.61 6.61 248.0 1
Cyclin-dependent kinase 9
CHEMBL3116
 IC50 6.48 6.48 332.0 2
Cyclin-dependent kinase 1
CHEMBL308
 IC50 6.43 6.43 368.0 2
Cyclin-dependent kinase 2
CHEMBL301
 IC50 6.16 6.16 700.0 2
A549
CHEMBL392
 IC50 5.76 5.76 1745.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CDK4/Cyclin D3 IC50 = 1.94 nM 8.71 Inhibition of recombinant human full length N-terminal GST-tagged CDK4 (1 to 303... 31200237
CDK6/cyclin D3 IC50 = 2.78 nM 8.56 Inhibition of recombinant human full length N-terminal GST-tagged CDK6 (1 to 326... 31200237
Cyclin-dependent kinase 6 IC50 = 3.81 nM 8.42 LANCE Ultra ULight Assay: 1. Take 10 mM stock solution of the test compound, in ... -
Cyclin-dependent kinase 6 IC50 = 3.81 nM 8.42 Inhibitory Activity Assay: 1. Take 10 mM stock solution of the test compound, in... -
Cyclin-dependent kinase 4 IC50 = 3.88 nM 8.41 LANCE Ultra ULight Assay: 1. Take 10 mM stock solution of the test compound, in ... -
Cyclin-dependent kinase 4 IC50 = 3.88 nM 8.41 Inhibitory Activity Assay: 1. Take 10 mM stock solution of the test compound, in... -
T47D IC50 = 19.4 nM 7.71 Antiproliferative activity against human T47D cells assessed as reduction in cel... 31200237
MCF7 IC50 = 20.1 nM 7.7 Antiproliferative activity against human MCF7 cells assessed as reduction in cel... 31200237
ZR-75-1 IC50 = 46.4 nM 7.33 Antiproliferative activity against human ZR-75-1 cells assessed as reduction in ... 31200237
Cyclin-dependent kinase 5 IC50 = 91.5 nM 7.04 LANCE Ultra ULight Assay: 1. Take 10 mM stock solution of the test compound, in ... -
Cyclin-dependent kinase 5 IC50 = 91.5 nM 7.04 Inhibitory Activity Assay: 1. Take 10 mM stock solution of the test compound, in... -
CDK2/Cyclin A2 IC50 = 145.0 nM 6.84 Inhibition of recombinant human full length N-terminal GST-tagged CDK2 (1 to 298... 31200237
Cyclin-dependent kinase 7 IC50 = 223.0 nM 6.65 LANCE Ultra ULight Assay: 1. Take 10 mM stock solution of the test compound, in ... -
Cyclin-dependent kinase 7 IC50 = 223.0 nM 6.65 Inhibitory Activity Assay: 1. Take 10 mM stock solution of the test compound, in... -
COLO 205 IC50 = 248.0 nM 6.61 Antiproliferative activity against human COLO205 cells assessed as reduction in ... 31200237
Cyclin-dependent kinase 9 IC50 = 332.0 nM 6.48 LANCE Ultra ULight Assay: 1. Take 10 mM stock solution of the test compound, in ... -
Cyclin-dependent kinase 9 IC50 = 332.0 nM 6.48 Inhibitory Activity Assay: 1. Take 10 mM stock solution of the test compound, in... -
Cyclin-dependent kinase 1 IC50 = 368.0 nM 6.43 LANCE Ultra ULight Assay: 1. Take 10 mM stock solution of the test compound, in ... -
Cyclin-dependent kinase 1 IC50 = 368.0 nM 6.43 Inhibitory Activity Assay: 1. Take 10 mM stock solution of the test compound, in... -
Cyclin-dependent kinase 2 IC50 = 700.0 nM 6.16 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