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Compound Detail

CHEMBL5405568

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COc1ccc(N=S(C)(=O)c2c[nH]c3ccc(Br)cc23)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5405568
Phase Preclinical
Structure Type MOL
InChI Key YZWWCIIQACAPQG-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

379.3
MW (Da)
4.73
ALogP
3
HBA
1
HBD
54.5
PSA (Ų)
0.72
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H15BrN2O2S
MW 379.28
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -0.74

Activity Summary

IC50 1 meas. best 5.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 5.89 5.89 1280.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 1280.0 nM 5.89 Anticancer activity against human MCF7 cells assessed as cell growth inhibition ... 37659217

Literature References

PubMed DOI Target Context # Activities
37659217 10.1016/j.bmc.2023.117459 CWR22R 1
37659217 10.1016/j.bmc.2023.117459 LNCaP C4-2 1
37659217 10.1016/j.bmc.2023.117459 PC-3 1
37659217 10.1016/j.bmc.2023.117459 MCF7 1
37659217 10.1016/j.bmc.2023.117459 HEK293 1

Data from ChEMBL 36 via Core Engine