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Compound Detail

CHEMBL5864563

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COc1ccc(CCNS(=O)(=O)c2cc(Cl)c(Oc3cccc(N4CCNCC4)c3)s2)cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5864563
Phase Preclinical
Structure Type MOL
InChI Key QMRMDLPWYPDBOA-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

538.1
MW (Da)
4.14
ALogP
8
HBA
2
HBD
89.1
PSA (Ų)
0.40
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H28ClN3O5S2
MW 538.09
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -1.15

Activity Summary

IC50 1 meas. best 6.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-glucuronidase
CHEMBL2728
 IC50 6.72 6.72 190.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-glucuronidase IC50 = 190.0 nM 6.72 β-Glucuronidase Activity Assay: The β-glucuronidase assay was performed by the a... -

Data from ChEMBL 36 via Core Engine