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Compound Detail

CHEMBL4646725

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COCc1ccc(/C=c2\[nH]c(=O)/c(=C/c3cccc(Oc4ccc(F)cc4)c3)[nH]c2=O)o1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4646725
Phase Preclinical
Structure Type MOL
InChI Key ZLGSUDHLMJERRN-HDSGJDLKSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

434.4
MW (Da)
2.39
ALogP
5
HBA
2
HBD
97.3
PSA (Ų)
0.49
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 C24H19FN2O5
MW 434.42
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -0.52

Activity Summary

IC50 3 meas. best 8.18

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
BXPC-3
CHEMBL614530
 IC50 8.18 8.18 6.6 1
HT-29
CHEMBL384
 IC50 8.15 8.15 7.0 1
NCI-H460
CHEMBL396
 IC50 7.85 7.85 14.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
BXPC-3 IC50 = 6.6 nM 8.18 Cytotoxicity against human BxPC3 cells assessed as reduction in cell viability i... 32278711
HT-29 IC50 = 7.0 nM 8.15 Cytotoxicity against human HT-29 cells assessed as reduction in cell viability a... 32278711
NCI-H460 IC50 = 14.0 nM 7.85 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