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Compound Detail

CHEMBL1834362

N-(PHENYLCARBAMOTHIOYL)BENZAMIDE
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O=C(NC(=S)Nc1ccccc1)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1834362
Name N-(PHENYLCARBAMOTHIOYL)BENZAMIDE
Phase Preclinical
Structure Type MOL
InChI Key GVHZQIIMGRLFMX-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
1
PK Parameters
17
Publications
0
Known Names

Molecular Properties

256.3
MW (Da)
2.81
ALogP
2
HBA
2
HBD
41.1
PSA (Ų)
0.81
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 C14H12N2OS
MW 256.33
Aromatic Rings 2
Heavy Atoms 18
NP-Likeness -1.82

Activity Summary

IC50 3 meas. best 5.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Epoxide hydrolase 1
CHEMBL1968
 IC50 5.89 5.89 1290.0 1
Urease
CHEMBL4161
 IC50 4.85 4.85 14100.0 1

Pharmacokinetic Data

Parameter Value Units Species
Ka 12.4 uM Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Epoxide hydrolase 1 IC50 = 1290.0 nM 5.89 Inhibition of microsomal epoxide hydrolase (unknown origin) using 7-(2-(Oxiran-2... -
Urease IC50 = 14100.0 nM 4.85 Inhibition of jack bean urease assessed as ammonia production after 30 mins by i... 24185379

Literature References

PubMed DOI Target Context # Activities
21865040 10.1016/j.bmcl.2011.07.093 Histone deacetylase 8 6
21865040 10.1016/j.bmcl.2011.07.093 Histone deacetylase 4 3
28442255 10.1016/j.bmcl.2017.04.037 Unchecked 2
28442255 10.1016/j.bmcl.2017.04.037 Histone deacetylase 8 2
21865040 10.1016/j.bmcl.2011.07.093 Histone deacetylase 3 1
21865040 10.1016/j.bmcl.2011.07.093 Histone deacetylase 6 1
21865040 10.1016/j.bmcl.2011.07.093 Polyamine deacetylase HDAC10 1
21865040 10.1016/j.bmcl.2011.07.093 Histone deacetylase 11 1
- 10.1007/s00044-011-9953-1 Epoxide hydrolase 1 1
24185379 10.1016/j.ejmech.2013.10.012 Candida tropicalis 1
24185379 10.1016/j.ejmech.2013.10.012 Saccharomyces cerevisiae 1
24185379 10.1016/j.ejmech.2013.10.012 Aspergillus flavus 1
24185379 10.1016/j.ejmech.2013.10.012 Aspergillus niger 1
24185379 10.1016/j.ejmech.2013.10.012 Radical scavenging activity 1
24185379 10.1016/j.ejmech.2013.10.012 Urease 1
21865040 10.1016/j.bmcl.2011.07.093 Histone deacetylase 2 1
21865040 10.1016/j.bmcl.2011.07.093 Histone deacetylase 1 1

Data from ChEMBL 36 via Core Engine