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Compound Detail

CHEMBL4464733

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CC1(C)CC(C)(C)c2cc(NC(=O)Nc3ccc(OC(F)(F)F)cc3)ccc2S1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4464733
Phase Preclinical
Structure Type MOL
InChI Key IVGCICYCQTUQFU-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

424.5
MW (Da)
6.78
ALogP
3
HBA
2
HBD
50.4
PSA (Ų)
0.57
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H23F3N2O2S
MW 424.49
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -0.93

Activity Summary

IC50 1 meas. best 5.73

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A2780
CHEMBL614004
 IC50 5.73 5.73 1860.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A2780 IC50 = 1860.0 nM 5.73 Antiproliferative activity against human A2780 cells assessed as reduction in ce... 30878829

Literature References

PubMed DOI Target Context # Activities
30878829 10.1016/j.ejmech.2019.03.010 A2780 2
30878829 10.1016/j.ejmech.2019.03.010 Unchecked 1

Data from ChEMBL 36 via Core Engine