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Compound Detail

CHEMBL5992833

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O=S(=O)(NCc1ccccc1Br)c1cc(Cl)c(Oc2cccc(N3CCNCC3)c2)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5992833
Phase Preclinical
Structure Type MOL
InChI Key GFHGTKCVSNHYRZ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

542.9
MW (Da)
4.84
ALogP
6
HBA
2
HBD
70.7
PSA (Ų)
0.45
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H21BrClN3O3S2
MW 542.91
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.56

Activity Summary

IC50 1 meas. best 6.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-glucuronidase
CHEMBL2728
 IC50 6.68 6.68 210.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-glucuronidase IC50 = 210.0 nM 6.68 β-Glucuronidase Activity Assay: The β-glucuronidase assay was performed by the a... -

Data from ChEMBL 36 via Core Engine