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Compound Detail

CHEMBL4458266

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

Basic Information

ChEMBL ID CHEMBL4458266
Phase Preclinical
Structure Type MOL
InChI Key DCHQNZAIUFIFEB-UHFFFAOYSA-N
9
Targets
11
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

478.6
MW (Da)
3.68
ALogP
8
HBA
1
HBD
75.0
PSA (Ų)
0.45
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H28F2N8
MW 478.55
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -1.50

Activity Summary

IC50 11 meas. best 8.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CDK4/Cyclin D3
CHEMBL3038472
 IC50 8.37 8.37 4.3 1
Cyclin-dependent kinase 4
CHEMBL331
 IC50 8.37 8.37 4.3 2
CDK6/cyclin D3
CHEMBL2111448
 IC50 7.48 7.48 33.0 1
Cyclin-dependent kinase 6
CHEMBL2508
 IC50 7.48 7.48 33.0 2
T47D
CHEMBL614361
 IC50 6.73 6.73 188.0 1
MCF7
CHEMBL387
 IC50 6.65 6.65 224.0 1
ZR-75-1
CHEMBL614393
 IC50 6.22 6.22 608.0 1
COLO 205
CHEMBL614561
 IC50 5.64 5.64 2293.0 1
A549
CHEMBL392
 IC50 5.45 5.45 3567.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CDK4/Cyclin D3 IC50 = 4.26 nM 8.37 Inhibition of recombinant human full length N-terminal GST-tagged CDK4 (1 to 303... 31200237
Cyclin-dependent kinase 4 IC50 = 4.26 nM 8.37 LANCE Ultra ULight Assay: 1. Take 10 mM stock solution of the test compound, in ... -
Cyclin-dependent kinase 4 IC50 = 4.26 nM 8.37 Inhibitory Activity Assay: 1. Take 10 mM stock solution of the test compound, in... -
CDK6/cyclin D3 IC50 = 33.0 nM 7.48 Inhibition of recombinant human full length N-terminal GST-tagged CDK6 (1 to 326... 31200237
Cyclin-dependent kinase 6 IC50 = 33.0 nM 7.48 LANCE Ultra ULight Assay: 1. Take 10 mM stock solution of the test compound, in ... -
Cyclin-dependent kinase 6 IC50 = 33.0 nM 7.48 Inhibitory Activity Assay: 1. Take 10 mM stock solution of the test compound, in... -
T47D IC50 = 188.0 nM 6.73 Antiproliferative activity against human T47D cells assessed as reduction in cel... 31200237
MCF7 IC50 = 224.0 nM 6.65 Antiproliferative activity against human MCF7 cells assessed as reduction in cel... 31200237
ZR-75-1 IC50 = 608.0 nM 6.22 Antiproliferative activity against human ZR-75-1 cells assessed as reduction in ... 31200237
COLO 205 IC50 = 2293.0 nM 5.64 Antiproliferative activity against human COLO205 cells assessed as reduction in ... 31200237
A549 IC50 = 3567.0 nM 5.45 Antiproliferative activity against human A549 cells assessed as reduction in cel... 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