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Compound Detail

CHEMBL4762672

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COc1ccc2[nH]c3c([N+](=O)[O-])ccc(NCCc4cccc(C(F)(F)F)c4)c3c(=O)c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4762672
Phase Preclinical
Structure Type MOL
InChI Key GNWRPWQUSWOYEZ-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

457.4
MW (Da)
5.27
ALogP
5
HBA
2
HBD
97.3
PSA (Ų)
0.23
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H18F3N3O4
MW 457.41
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -1.01

Activity Summary

IC50 2 meas. best 4.91

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HeLa
CHEMBL399
 IC50 4.91 4.91 12400.0 1
SW480
CHEMBL612544
 IC50 4.91 4.91 12400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HeLa IC50 = 12400.0 nM 4.91 Antiproliferative activity against human HeLa cells assessed as reduction in cel... 33191085
SW480 IC50 = 12400.0 nM 4.91 Antiproliferative activity against human SW480 cells assessed as reduction in ce... 33191085

Literature References

PubMed DOI Target Context # Activities
33191085 10.1016/j.bmc.2020.115868 HeLa 1
33191085 10.1016/j.bmc.2020.115868 HCT-116 1
33191085 10.1016/j.bmc.2020.115868 SW480 1

Data from ChEMBL 36 via Core Engine