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Compound Detail

CHEMBL4637048

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O=C(c1ccc(F)cc1)c1cccc(/C=c2\[nH]c(=O)/c(=C/c3nc[nH]c3C3CC3)[nH]c2=O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4637048
Phase Preclinical
Structure Type MOL
InChI Key JHJLQOCBZQZJFV-ACXSEBCSSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

442.4
MW (Da)
1.69
ALogP
4
HBA
3
HBD
111.5
PSA (Ų)
0.41
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H19FN4O3
MW 442.45
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -0.27

Activity Summary

IC50 3 meas. best 8.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HT-29
CHEMBL384
 IC50 8.85 8.85 1.4 1
BXPC-3
CHEMBL614530
 IC50 8.85 8.85 1.4 1
NCI-H460
CHEMBL396
 IC50 8.55 8.55 2.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
BXPC-3 IC50 = 1.4 nM 8.85 Cytotoxicity against human BxPC3 cells assessed as reduction in cell viability i... 32278711
HT-29 IC50 = 1.4 nM 8.85 Cytotoxicity against human HT-29 cells assessed as reduction in cell viability a... 32278711
NCI-H460 IC50 = 2.8 nM 8.55 Cytotoxicity against human NCI-H460 cells assessed as reduction in cell viabilit... 32278711

Literature References

PubMed DOI Target Context # Activities
32278711 10.1016/j.bmc.2020.115435 NCI-H460 1
32278711 10.1016/j.bmc.2020.115435 BXPC-3 1
32278711 10.1016/j.bmc.2020.115435 HT-29 1

Data from ChEMBL 36 via Core Engine