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Compound Detail

CHEMBL4087683

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O=C(CN(Cc1cccc(C(=O)O)c1)S(=O)(=O)c1ccc(C(=O)O)cc1)NO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4087683
Phase Preclinical
Structure Type MOL
InChI Key KTESBGHIPPMNEE-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

408.4
MW (Da)
0.78
ALogP
6
HBA
4
HBD
161.3
PSA (Ų)
0.37
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H16N2O8S
MW 408.39
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -1.26

Activity Summary

IC50 1 meas. best 6.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Meprin A subunit beta
CHEMBL4105879
 IC50 6.5 6.5 320.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Meprin A subunit beta IC50 = 320.0 nM 6.5 Inhibition of recombinant human meprin beta expressed in yeast using Abz-YVAEAPK... 28408220

Literature References

PubMed DOI Target Context # Activities
28408220 10.1016/j.bmcl.2017.04.012 Meprin A subunit beta 1

Data from ChEMBL 36 via Core Engine