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Compound Detail

CHEMBL5433077

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COc1c(SCC(=O)O)cc(NS(=O)(=O)c2cccs2)c2ccccc12

Basic Information

ChEMBL ID CHEMBL5433077
Phase Preclinical
Structure Type MOL
InChI Key SVWUOHXBDKHUJA-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

409.5
MW (Da)
3.89
ALogP
6
HBA
2
HBD
92.7
PSA (Ų)
0.58
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H15NO5S3
MW 409.51
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.58

Activity Summary

Ki 1 meas. best 5.71

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bcl-2-related protein A1
CHEMBL6044
Ki 5.71 5.71 1970.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bcl-2-related protein A1 Ki = 1970.0 nM 5.71 Inhibition of Bfl-1 (unknown origin) assessed as inhibition constant 38373466

Literature References

PubMed DOI Target Context # Activities
38373466 10.1016/j.bmcl.2024.129658 Bcl-2-related protein A1 1
38373466 10.1016/j.bmcl.2024.129658 Induced myeloid leukemia cell differentiation protein Mcl-1 1

Data from ChEMBL 36 via Core Engine