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Compound Detail

CHEMBL4464969

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COc1ccc(NC(=S)Nc2ccc3c(c2)C(C)(C)CC(C)(C)S3)cc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4464969
Phase Preclinical
Structure Type MOL
InChI Key XTKRCVZLXSBHAM-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

402.6
MW (Da)
5.76
ALogP
4
HBA
3
HBD
53.5
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 C21H26N2O2S2
MW 402.59
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.49

Activity Summary

IC50 1 meas. best 5.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A2780
CHEMBL614004
 IC50 5.12 5.12 7560.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A2780 IC50 = 7560.0 nM 5.12 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

Data from ChEMBL 36 via Core Engine