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Compound Detail

CHEMBL4643083

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COCc1ccc(/C=c2\[nH]c(=O)/c(=C/c3cccc(C(=O)c4ccc(F)cc4)c3)[nH]c2=O)o1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4643083
Phase Preclinical
Structure Type MOL
InChI Key XOIXHBHDGPMJTM-HDSGJDLKSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

446.4
MW (Da)
1.83
ALogP
5
HBA
2
HBD
105.2
PSA (Ų)
0.44
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H19FN2O5
MW 446.43
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -0.40

Activity Summary

IC50 3 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
BXPC-3
CHEMBL614530
 IC50 8.7 8.7 2.0 1
HT-29
CHEMBL384
 IC50 8.66 8.66 2.2 1
NCI-H460
CHEMBL396
 IC50 8.54 8.54 2.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
BXPC-3 IC50 = 2.0 nM 8.7 Cytotoxicity against human BxPC3 cells assessed as reduction in cell viability i... 32278711
HT-29 IC50 = 2.2 nM 8.66 Cytotoxicity against human HT-29 cells assessed as reduction in cell viability a... 32278711
NCI-H460 IC50 = 2.9 nM 8.54 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
32278711 10.1016/j.bmc.2020.115435 Tubulin 1

Data from ChEMBL 36 via Core Engine