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Compound Detail

CHEMBL4438497

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

Basic Information

ChEMBL ID CHEMBL4438497
Phase Preclinical
Structure Type MOL
InChI Key DKTHMZUTCUNQAZ-UHFFFAOYSA-N
11
Targets
14
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

551.7
MW (Da)
4.33
ALogP
8
HBA
2
HBD
101.0
PSA (Ų)
0.33
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 C27H31F2N9S
MW 551.67
Aromatic Rings 4
Heavy Atoms 39
NP-Likeness -1.58

Activity Summary

IC50 14 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CDK4/Cyclin D3
CHEMBL3038472
 IC50 8.7 8.7 2.0 1
Cyclin-dependent kinase 4
CHEMBL331
 IC50 8.7 8.7 2.0 2
CDK6/cyclin D3
CHEMBL2111448
 IC50 8.23 8.23 5.9 1
Cyclin-dependent kinase 6
CHEMBL2508
 IC50 8.23 8.23 5.9 2
Cyclin-dependent kinase 2
CHEMBL301
 IC50 7.84 7.84 14.5 2
CDK2/Cyclin A2
CHEMBL3038469
 IC50 7.84 7.84 14.5 1
MCF7
CHEMBL387
 IC50 6.82 6.82 152.0 1
T47D
CHEMBL614361
 IC50 6.46 6.46 344.0 1
COLO 205
CHEMBL614561
 IC50 6.46 6.46 350.0 1
ZR-75-1
CHEMBL614393
 IC50 6.45 6.45 353.0 1
A549
CHEMBL392
 IC50 6.35 6.35 451.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CDK4/Cyclin D3 IC50 = 2.0 nM 8.7 Inhibition of recombinant human full length N-terminal GST-tagged CDK4 (1 to 303... 31200237
Cyclin-dependent kinase 4 IC50 = 2.0 nM 8.7 LANCE Ultra ULight Assay: 1. Take 10 mM stock solution of the test compound, in ... -
Cyclin-dependent kinase 4 IC50 = 2.0 nM 8.7 Inhibitory Activity Assay: 1. Take 10 mM stock solution of the test compound, in... -
CDK6/cyclin D3 IC50 = 5.89 nM 8.23 Inhibition of recombinant human full length N-terminal GST-tagged CDK6 (1 to 326... 31200237
Cyclin-dependent kinase 6 IC50 = 5.89 nM 8.23 LANCE Ultra ULight Assay: 1. Take 10 mM stock solution of the test compound, in ... -
Cyclin-dependent kinase 6 IC50 = 5.89 nM 8.23 Inhibitory Activity Assay: 1. Take 10 mM stock solution of the test compound, in... -
CDK2/Cyclin A2 IC50 = 14.5 nM 7.84 Inhibition of recombinant human full length N-terminal GST-tagged CDK2 (1 to 298... 31200237
Cyclin-dependent kinase 2 IC50 = 14.5 nM 7.84 LANCE Ultra ULight Assay: 1. Take 10 mM stock solution of the test compound, in ... -
Cyclin-dependent kinase 2 IC50 = 14.5 nM 7.84 Inhibitory Activity Assay: 1. Take 10 mM stock solution of the test compound, in... -
MCF7 IC50 = 152.0 nM 6.82 Antiproliferative activity against human MCF7 cells assessed as reduction in cel... 31200237
T47D IC50 = 344.0 nM 6.46 Antiproliferative activity against human T47D cells assessed as reduction in cel... 31200237
COLO 205 IC50 = 350.0 nM 6.46 Antiproliferative activity against human COLO205 cells assessed as reduction in ... 31200237
ZR-75-1 IC50 = 353.0 nM 6.45 Antiproliferative activity against human ZR-75-1 cells assessed as reduction in ... 31200237
A549 IC50 = 451.0 nM 6.35 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