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Compound Detail

CHEMBL5402147

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C[C@H]1CNC(=O)c2c(N)nn3ccc(nc23)NCc2c(ccc(F)c2C#N)O1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5402147
Phase Preclinical
Structure Type MOL
InChI Key WCNUMQSTZFAPOR-VIFPVBQESA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

381.4
MW (Da)
1.45
ALogP
8
HBA
3
HBD
130.4
PSA (Ų)
0.54
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H16FN7O2
MW 381.37
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.46

Activity Summary

IC50 1 meas. best 6.53

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MKN-45
CHEMBL614354
 IC50 6.53 6.53 297.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MKN-45 IC50 = 297.0 nM 6.53 Antiproliferative activity against human MKN-45 cells assessed as inhibition of ... 37262349

Literature References

PubMed DOI Target Context # Activities
37262349 10.1021/acs.jmedchem.3c00028 MKN-45 1

Data from ChEMBL 36 via Core Engine