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Compound Detail

CHEMBL4593340

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C/C(=N\O)N(C)CCN1CCc2nc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)ccc2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4593340
Phase Preclinical
Structure Type MOL
InChI Key HCAPKVUYVLOOHA-IZYHBKOJSA-N
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

549.6
MW (Da)
4.90
ALogP
9
HBA
2
HBD
107.6
PSA (Ų)
0.15
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 C28H33F2N9O
MW 549.63
Aromatic Rings 4
Heavy Atoms 40
NP-Likeness -1.38

Activity Summary

IC50 8 meas. best 8.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CDK4/Cyclin D3
CHEMBL3038472
 IC50 8.51 8.51 3.1 1
CDK6/cyclin D3
CHEMBL2111448
 IC50 8.21 8.21 6.1 1
CDK2/Cyclin A2
CHEMBL3038469
 IC50 7.45 7.45 35.5 1
T47D
CHEMBL614361
 IC50 7.2 7.2 62.5 1
ZR-75-1
CHEMBL614393
 IC50 6.92 6.92 121.0 1
COLO 205
CHEMBL614561
 IC50 6.9 6.9 125.0 1
MCF7
CHEMBL387
 IC50 6.71 6.71 193.0 1
A549
CHEMBL392
 IC50 6.37 6.37 423.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CDK4/Cyclin D3 IC50 = 3.1 nM 8.51 Inhibition of recombinant human full length N-terminal GST-tagged CDK4 (1 to 303... 31200237
CDK6/cyclin D3 IC50 = 6.14 nM 8.21 Inhibition of recombinant human full length N-terminal GST-tagged CDK6 (1 to 326... 31200237
CDK2/Cyclin A2 IC50 = 35.5 nM 7.45 Inhibition of recombinant human full length N-terminal GST-tagged CDK2 (1 to 298... 31200237
T47D IC50 = 62.5 nM 7.2 Antiproliferative activity against human T47D cells assessed as reduction in cel... 31200237
ZR-75-1 IC50 = 121.0 nM 6.92 Antiproliferative activity against human ZR-75-1 cells assessed as reduction in ... 31200237
COLO 205 IC50 = 125.0 nM 6.9 Antiproliferative activity against human COLO205 cells assessed as reduction in ... 31200237
MCF7 IC50 = 193.0 nM 6.71 Antiproliferative activity against human MCF7 cells assessed as reduction in cel... 31200237
A549 IC50 = 423.0 nM 6.37 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