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Compound Detail

CHEMBL165129

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CC(C)(C)c1ccc(C/N=C(\S)NCc2ccc(N)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL165129
Phase Preclinical
Structure Type MOL
InChI Key KQBKRCOJMIVAFW-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

327.5
MW (Da)
4.14
ALogP
2
HBA
3
HBD
50.4
PSA (Ų)
0.34
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H25N3S
MW 327.50
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -0.86

Activity Summary

EC50 1 meas. best 5.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Vanilloid receptor
CHEMBL2096684
 EC50 5.16 5.16 7000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Vanilloid receptor EC50 = 7000.0 nM 5.16 In vitro agonist activity, increased [Ca2+] influx, at vanilloid receptor of rat... 14741290

Literature References

PubMed DOI Target Context # Activities
14741290 10.1016/j.bmcl.2003.11.019 Vanilloid receptor 2

Data from ChEMBL 36 via Core Engine