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Compound Detail

CHEMBL5866010

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COc1ccc(NS(=O)(=O)c2ccc(Oc3cccc(N4CCNCC4)c3)s2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5866010
Phase Preclinical
Structure Type MOL
InChI Key KNOCLGPSYCVWQH-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

445.6
MW (Da)
3.76
ALogP
7
HBA
2
HBD
79.9
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 C21H23N3O4S2
MW 445.57
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.41

Activity Summary

IC50 1 meas. best 6.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-glucuronidase
CHEMBL2728
 IC50 6.64 6.64 230.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-glucuronidase IC50 = 230.0 nM 6.64 β-Glucuronidase Activity Assay: The β-glucuronidase assay was performed by the a... -

Data from ChEMBL 36 via Core Engine