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Compound Detail

CHEMBL396026

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CCCCc1ccc(/C=N/NC(N)=S)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL396026
Phase Preclinical
Structure Type MOL
InChI Key UTSFFPXONTVWMJ-NTEUORMPSA-N
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

235.4
MW (Da)
2.20
ALogP
2
HBA
2
HBD
50.4
PSA (Ų)
0.47
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H17N3S
MW 235.36
Aromatic Rings 1
Heavy Atoms 16
NP-Likeness -1.51

Activity Summary

IC50 2 meas. best 6.55
Ki 1 meas. best 6.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.55 6.55 280.0 1
Unchecked
CHEMBL612545
 Ki 6.4 6.4 400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 280.0 nM 6.55 Inhibition of pieris rapae Phenoloxidase 17258462
Unchecked Ki = 400.0 nM 6.4 Inhibition of pieris rapae Phenoloxidase 17258462

Literature References

PubMed DOI Target Context # Activities
17258462 10.1016/j.bmc.2006.12.038 Unchecked 3

Data from ChEMBL 36 via Core Engine