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Compound Detail

CHEMBL4642515

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CC(C)c1[nH]cnc1/C=c1\[nH]c(=O)/c(=C/c2cccc(C(=O)c3ccc(F)cc3)c2)[nH]c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4642515
Phase Preclinical
Structure Type MOL
InChI Key URXYQXVQRMYFQU-ACXSEBCSSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

444.5
MW (Da)
1.94
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 C25H21FN4O3
MW 444.47
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -0.23

Activity Summary

IC50 3 meas. best 9.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
BXPC-3
CHEMBL614530
 IC50 9.22 9.22 0.6 1
HT-29
CHEMBL384
 IC50 9.1 9.1 0.8 1
NCI-H460
CHEMBL396
 IC50 8.49 8.49 3.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
BXPC-3 IC50 = 0.6 nM 9.22 Cytotoxicity against human BxPC3 cells assessed as reduction in cell viability i... 32278711
HT-29 IC50 = 0.8 nM 9.1 Cytotoxicity against human HT-29 cells assessed as reduction in cell viability a... 32278711
NCI-H460 IC50 = 3.2 nM 8.49 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