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Compound Detail

CHEMBL1163762

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CC(C)=NN1C(=O)c2ccccc2NC1(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1163762
Phase Preclinical
Structure Type MOL
InChI Key IYFQTKRPLULTFL-UHFFFAOYSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

231.3
MW (Da)
2.69
ALogP
3
HBA
1
HBD
44.7
PSA (Ų)
0.76
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H17N3O
MW 231.30
Aromatic Rings 1
Heavy Atoms 17
NP-Likeness -0.03

Activity Summary

IC50 1 meas. best 6.61
Ki 1 meas. best 6.61

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Thermolysin
CHEMBL3392
 IC50 6.61 6.61 247.7 1
Thermolysin
CHEMBL3392
 Ki 6.61 6.61 243.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Thermolysin IC50 = 247.7 nM 6.61 Inhibition of Bacillus thermoproteolyticus thermolysin after 15 mins by micropla... 20494587
Thermolysin Ki = 243.0 nM 6.61 Inhibition of Bacillus thermoproteolyticus thermolysin after 15 mins by micropla... 20494587

Literature References

PubMed DOI Target Context # Activities
20494587 10.1016/j.bmc.2010.04.083 Thermolysin 2

Data from ChEMBL 36 via Core Engine