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Compound Detail

CHEMBL4640640

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Cc1ccc(/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 CHEMBL4640640
Phase Preclinical
Structure Type MOL
InChI Key NLQOJROCYSOUSU-FDYZEBBJSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

416.4
MW (Da)
1.99
ALogP
4
HBA
2
HBD
95.9
PSA (Ų)
0.50
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H17FN2O4
MW 416.41
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -0.50

Activity Summary

IC50 3 meas. best 8.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HT-29
CHEMBL384
 IC50 8.48 8.48 3.3 1
BXPC-3
CHEMBL614530
 IC50 8.43 8.43 3.7 1
NCI-H460
CHEMBL396
 IC50 8.28 8.28 5.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HT-29 IC50 = 3.3 nM 8.48 Cytotoxicity against human HT-29 cells assessed as reduction in cell viability a... 32278711
BXPC-3 IC50 = 3.7 nM 8.43 Cytotoxicity against human BxPC3 cells assessed as reduction in cell viability i... 32278711
NCI-H460 IC50 = 5.3 nM 8.28 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