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Compound Detail

CHEMBL4463716

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C#CCN(C)CCN1CCc2nc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)ccc2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4463716
Phase Preclinical
Structure Type MOL
InChI Key UGMXVKWXOFIULK-UHFFFAOYSA-N
10
Targets
13
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

530.6
MW (Da)
4.72
ALogP
8
HBA
1
HBD
75.0
PSA (Ų)
0.33
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H32F2N8
MW 530.63
Aromatic Rings 4
Heavy Atoms 39
NP-Likeness -1.60

Activity Summary

IC50 13 meas. best 8.87

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CDK4/Cyclin D3
CHEMBL3038472
 IC50 8.87 8.87 1.3 1
Cyclin-dependent kinase 4
CHEMBL331
 IC50 8.87 8.87 1.3 2
CDK6/cyclin D3
CHEMBL2111448
 IC50 8.46 8.46 3.5 1
Cyclin-dependent kinase 6
CHEMBL2508
 IC50 8.46 8.46 3.5 2
Cyclin-dependent kinase 2
CHEMBL301
 IC50 6.78 6.78 167.0 2
CDK2/Cyclin A2
CHEMBL3038469
 IC50 6.78 6.78 167.0 1
MCF7
CHEMBL387
 IC50 6.21 6.21 609.0 1
COLO 205
CHEMBL614561
 IC50 6.06 6.06 871.0 1
T47D
CHEMBL614361
 IC50 5.7 5.7 1999.0 1
ZR-75-1
CHEMBL614393
 IC50 5.16 5.16 6926.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CDK4/Cyclin D3 IC50 = 1.34 nM 8.87 Inhibition of recombinant human full length N-terminal GST-tagged CDK4 (1 to 303... 31200237
Cyclin-dependent kinase 4 IC50 = 1.34 nM 8.87 LANCE Ultra ULight Assay: 1. Take 10 mM stock solution of the test compound, in ... -
Cyclin-dependent kinase 4 IC50 = 1.34 nM 8.87 Inhibitory Activity Assay: 1. Take 10 mM stock solution of the test compound, in... -
CDK6/cyclin D3 IC50 = 3.47 nM 8.46 Inhibition of recombinant human full length N-terminal GST-tagged CDK6 (1 to 326... 31200237
Cyclin-dependent kinase 6 IC50 = 3.47 nM 8.46 LANCE Ultra ULight Assay: 1. Take 10 mM stock solution of the test compound, in ... -
Cyclin-dependent kinase 6 IC50 = 3.47 nM 8.46 Inhibitory Activity Assay: 1. Take 10 mM stock solution of the test compound, in... -
CDK2/Cyclin A2 IC50 = 167.0 nM 6.78 Inhibition of recombinant human full length N-terminal GST-tagged CDK2 (1 to 298... 31200237
Cyclin-dependent kinase 2 IC50 = 167.0 nM 6.78 LANCE Ultra ULight Assay: 1. Take 10 mM stock solution of the test compound, in ... -
Cyclin-dependent kinase 2 IC50 = 167.0 nM 6.78 Inhibitory Activity Assay: 1. Take 10 mM stock solution of the test compound, in... -
MCF7 IC50 = 609.0 nM 6.21 Antiproliferative activity against human MCF7 cells assessed as reduction in cel... 31200237
COLO 205 IC50 = 871.0 nM 6.06 Antiproliferative activity against human COLO205 cells assessed as reduction in ... 31200237
T47D IC50 = 1999.0 nM 5.7 Antiproliferative activity against human T47D cells assessed as reduction in cel... 31200237
ZR-75-1 IC50 = 6926.0 nM 5.16 Antiproliferative activity against human ZR-75-1 cells assessed as reduction in ... 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