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Compound Detail

CHEMBL5402276

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CCN1Cc2c(ccc(F)c2C#N)O[C@H](C)CNC(=O)c2c(N)nn3ccc1nc23
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5402276
Phase Preclinical
Structure Type MOL
InChI Key UUDPUQDMSHQSKH-LLVKDONJSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

409.4
MW (Da)
1.86
ALogP
8
HBA
2
HBD
121.6
PSA (Ų)
0.63
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H20FN7O2
MW 409.43
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.76

Activity Summary

IC50 1 meas. best 6.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MKN-45
CHEMBL614354
 IC50 6.6 6.6 251.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MKN-45 IC50 = 251.0 nM 6.6 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