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Compound Detail

CHEMBL5947111

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O=S(=O)(NCCc1ccc(Cl)cc1)c1cc(Cl)c(Oc2cccc(N3CCNCC3)c2)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5947111
Phase Preclinical
Structure Type MOL
InChI Key BHHKYCXMUVIHTR-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

512.5
MW (Da)
4.78
ALogP
6
HBA
2
HBD
70.7
PSA (Ų)
0.45
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H23Cl2N3O3S2
MW 512.48
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.43

Activity Summary

IC50 1 meas. best 6.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-glucuronidase
CHEMBL2728
 IC50 6.3 6.3 500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-glucuronidase IC50 = 500.0 nM 6.3 β-Glucuronidase Activity Assay: The β-glucuronidase assay was performed by the a... -

Data from ChEMBL 36 via Core Engine