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Compound Detail

CHEMBL124415

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COc1cc(CNC(=O)/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)ccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL124415
Phase Preclinical
Structure Type MOL
InChI Key SRCYPPPJXGPXQE-AFBKPRHMSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

445.7
MW (Da)
7.40
ALogP
3
HBA
2
HBD
58.6
PSA (Ų)
0.26
QED
1
Ro5 Violations
16
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H47NO3
MW 445.69
Aromatic Rings 1
Heavy Atoms 32
NP-Likeness 0.60

Activity Summary

EC50 1 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Transient receptor potential cation channel subfamily V member 1
CHEMBL4794
 EC50 8.7 8.7 2.0 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 = 1.995 nM 8.7 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