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Compound Detail

CHEMBL4640318

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O=c1[nH]/c(=C\c2nc[nH]c2C2CC2)c(=O)[nH]/c1=C\c1cccc(Oc2ccc(F)cc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4640318
Phase Preclinical
Structure Type MOL
InChI Key RIUZKHHCTAFABG-ACXSEBCSSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

430.4
MW (Da)
2.25
ALogP
4
HBA
3
HBD
103.6
PSA (Ų)
0.45
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 C24H19FN4O3
MW 430.44
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -0.38

Activity Summary

IC50 3 meas. best 8.13

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HT-29
CHEMBL384
 IC50 8.13 8.13 7.4 1
BXPC-3
CHEMBL614530
 IC50 8.03 8.03 9.4 1
NCI-H460
CHEMBL396
 IC50 7.82 7.82 15.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HT-29 IC50 = 7.4 nM 8.13 Cytotoxicity against human HT-29 cells assessed as reduction in cell viability a... 32278711
BXPC-3 IC50 = 9.4 nM 8.03 Cytotoxicity against human BxPC3 cells assessed as reduction in cell viability i... 32278711
NCI-H460 IC50 = 15.2 nM 7.82 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