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Compound Detail

CHEMBL3601761

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O=C1NC(=S)NC(=O)C1=CNc1cc([N+](=O)[O-])ccc1C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3601761
Phase Preclinical
Structure Type MOL
InChI Key BMCOCNGQLFRKDH-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

336.3
MW (Da)
0.12
ALogP
7
HBA
4
HBD
150.7
PSA (Ų)
0.20
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H8N4O6S
MW 336.29
Aromatic Rings 1
Heavy Atoms 23
NP-Likeness -1.44

Activity Summary

IC50 2 meas. best 5.07

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Urease
CHEMBL4161
 IC50 5.07 5.07 8530.0 1
Unchecked
CHEMBL612545
 IC50 5.07 5.07 8530.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Urease IC50 = 8530.0 nM 5.07 Inhibition of jack bean Urease assessed as ammonia production after 15 mins by i... 26081763
Unchecked IC50 = 8530.0 nM 5.07 Inhibition of urease (unknown origin) 35305460

Literature References

PubMed DOI Target Context # Activities
26081763 10.1016/j.bmc.2015.05.038 Urease 1
35305460 10.1016/j.ejmech.2022.114273 Unchecked 1

Data from ChEMBL 36 via Core Engine