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Compound Detail

CHEMBL124721

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COc1cc(CNC(=O)[C@H]2[C@@H](C=C(C)C)C2(C)C)ccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL124721
Phase Preclinical
Structure Type MOL
InChI Key AIWKJRHLRUDIQV-CZUORRHYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

303.4
MW (Da)
3.26
ALogP
3
HBA
2
HBD
58.6
PSA (Ų)
0.82
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 C18H25NO3
MW 303.40
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness 0.56

Activity Summary

EC50 1 meas. best 6.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Transient receptor potential cation channel subfamily V member 1
CHEMBL4794
 EC50 6.7 6.7 199.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Transient receptor potential cation channel subfamily V member 1 EC50 = 199.53 nM 6.7 Concentration necessary to induce a relative half-maximal response measured by t... 12166946

Literature References

PubMed DOI Target Context # Activities
12166946 10.1021/jm020844o Transient receptor potential cation channel subfamily V member 1 2

Data from ChEMBL 36 via Core Engine