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Compound Detail

CHEMBL3309730

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O=C1NC(=S)NC(=O)C1=Cc1ccc(C=C2C(=O)NC(=S)NC2=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3309730
Phase Preclinical
Structure Type MOL
InChI Key XCWNXFLFZLFHAB-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

386.4
MW (Da)
-0.48
ALogP
6
HBA
4
HBD
116.4
PSA (Ų)
0.31
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H10N4O4S2
MW 386.41
Aromatic Rings 1
Heavy Atoms 26
NP-Likeness -0.50

Activity Summary

IC50 1 meas. best 5.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.17 5.17 6700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 6700.0 nM 5.17 Inhibition of Bacillus pasteurii urease using urea substrate assessed as reducti... 24986232

Literature References

PubMed DOI Target Context # Activities
24986232 10.1016/j.bmc.2014.05.057 Unchecked 1

Data from ChEMBL 36 via Core Engine