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Compound Detail

CHEMBL3087551

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O=C(NC(=S)Nc1cccc(C(F)(F)F)c1)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3087551
Phase Preclinical
Structure Type MOL
InChI Key FHPQVWUHWIPMIS-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

324.3
MW (Da)
3.83
ALogP
2
HBA
2
HBD
41.1
PSA (Ų)
0.83
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 C15H11F3N2OS
MW 324.33
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -2.11

Activity Summary

IC50 1 meas. best 4.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Urease
CHEMBL4161
 IC50 4.4 4.4 39600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Urease IC50 = 39600.0 nM 4.4 Inhibition of jack bean urease assessed as ammonia production after 30 mins by i... 24185379

Literature References

PubMed DOI Target Context # Activities
26119992 10.1016/j.ejmech.2015.06.027 Staphylococcus aureus 8
26119992 10.1016/j.ejmech.2015.06.027 Staphylococcus epidermidis 4
26119992 10.1016/j.ejmech.2015.06.027 ADMET 3
26119992 10.1016/j.ejmech.2015.06.027 Mycobacterium tuberculosis 3
26119992 10.1016/j.ejmech.2015.06.027 NON-PROTEIN TARGET 2
26119992 10.1016/j.ejmech.2015.06.027 Micrococcus luteus 2
26119992 10.1016/j.ejmech.2015.06.027 Enterococcus hirae 1
26119992 10.1016/j.ejmech.2015.06.027 Human alphaherpesvirus 1 1
26119992 10.1016/j.ejmech.2015.06.027 Yellow fever virus 1
26119992 10.1016/j.ejmech.2015.06.027 Human immunodeficiency virus 1 1
26119992 10.1016/j.ejmech.2015.06.027 MT4 1
26119992 10.1016/j.ejmech.2015.06.027 Proteus vulgaris 1
26119992 10.1016/j.ejmech.2015.06.027 Enterococcus faecalis 1
24185379 10.1016/j.ejmech.2013.10.012 Candida tropicalis 1
26119992 10.1016/j.ejmech.2015.06.027 Bacillus cereus 1
26119992 10.1016/j.ejmech.2015.06.027 Bacillus subtilis 1
24185379 10.1016/j.ejmech.2013.10.012 Urease 1
24185379 10.1016/j.ejmech.2013.10.012 Radical scavenging activity 1
24185379 10.1016/j.ejmech.2013.10.012 Aspergillus niger 1
24185379 10.1016/j.ejmech.2013.10.012 Aspergillus flavus 1

Data from ChEMBL 36 via Core Engine