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Compound Detail

CHEMBL5287120

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COC(=O)c1ccc(NC(=O)CC2C(=O)NC(=S)NC2=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5287120
Phase Preclinical
Structure Type MOL
InChI Key LCAAXSHYICDGTQ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

335.3
MW (Da)
-0.05
ALogP
6
HBA
3
HBD
113.6
PSA (Ų)
0.40
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H13N3O5S
MW 335.34
Aromatic Rings 1
Heavy Atoms 23
NP-Likeness -1.03

Activity Summary

IC50 1 meas. best 4.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 4.64 4.64 22850.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 22850.0 nM 4.64 Inhibition of urease (unknown origin) incubated for 30 mins by microplate reader... 32992246

Literature References

PubMed DOI Target Context # Activities
32992246 10.1016/j.bmc.2020.115759 Unchecked 1

Data from ChEMBL 36 via Core Engine