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Compound Detail

CHEMBL4538913

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CC(C)(C)c1cc(C(=O)Nc2nccs2)cc(C(C)(C)C)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4538913
Phase Preclinical
Structure Type MOL
InChI Key JKLPLPDMAABEKW-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

316.5
MW (Da)
4.99
ALogP
3
HBA
1
HBD
42.0
PSA (Ų)
0.85
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H24N2OS
MW 316.47
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -1.65

Activity Summary

IC50 1 meas. best 4.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 4.41 4.41 39000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 39000.0 nM 4.41 Inhibition of Thermotoga maritima membrane bound pyrophosphatase at 100 uM using... 32292570

Literature References

PubMed DOI Target Context # Activities
32292570 10.1021/acsmedchemlett.9b00537 Unchecked 1

Data from ChEMBL 36 via Core Engine