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Compound Detail

CHEMBL5907131

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O=S(=O)(NCc1ccc2c(c1)OCO2)c1ccc(Oc2cccc(N3CCNCC3)c2)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5907131
Phase Preclinical
Structure Type MOL
InChI Key BPCIJJTWSYMTKD-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

473.6
MW (Da)
3.16
ALogP
8
HBA
2
HBD
89.1
PSA (Ų)
0.54
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H23N3O5S2
MW 473.58
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.23

Activity Summary

IC50 1 meas. best 6.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-glucuronidase
CHEMBL2728
 IC50 6.66 6.66 220.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-glucuronidase IC50 = 220.0 nM 6.66 β-Glucuronidase Activity Assay: The β-glucuronidase assay was performed by the a... -

Data from ChEMBL 36 via Core Engine