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Compound Detail

CHEMBL4562520

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

Basic Information

ChEMBL ID CHEMBL4562520
Phase Preclinical
Structure Type MOL
InChI Key LMDWORABQHBSLT-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

408.5
MW (Da)
6.90
ALogP
2
HBA
2
HBD
41.1
PSA (Ų)
0.57
QED
1
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H23F3N2OS
MW 408.49
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.98

Activity Summary

IC50 1 meas. best 5.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A2780
CHEMBL614004
 IC50 5.42 5.42 3790.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A2780 IC50 = 3790.0 nM 5.42 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