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Compound Detail

CHEMBL298997

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COc1ccc2c(c1)[C@]1(CCN(C)CCO)CCCC[C@@H]1C=C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL298997
Phase Preclinical
Structure Type MOL
InChI Key RWFFMCKPAFFDSG-XLIONFOSSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

315.5
MW (Da)
3.46
ALogP
3
HBA
1
HBD
32.7
PSA (Ų)
0.87
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H29NO2
MW 315.46
Aromatic Rings 1
Heavy Atoms 23
NP-Likeness 0.98

Activity Summary

Ki 1 meas. best 6.79

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sigma non-opioid intracellular receptor 1
CHEMBL287
 Ki 6.79 6.79 161.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sigma non-opioid intracellular receptor 1 Ki = 161.0 nM 6.79 Inhibition of [3H](+)-pentazocine binding to Sigma receptor type 1 15026077

Literature References

PubMed DOI Target Context # Activities
15026077 10.1016/j.bmcl.2003.12.105 Sigma non-opioid intracellular receptor 1 1

Data from ChEMBL 36 via Core Engine