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Compound Detail

CHEMBL1215857

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COC(=O)[C@@]1(c2ccc(C)cc2)C[C@H]1CN1CCC(O)(c2ccccc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1215857
Phase Preclinical
Structure Type MOL
InChI Key BDSYECBSUUOPCT-XUZZJYLKSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

379.5
MW (Da)
3.41
ALogP
4
HBA
1
HBD
49.8
PSA (Ų)
0.81
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 C24H29NO3
MW 379.50
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness 0.14

Activity Summary

Ki 1 meas. best 7.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sigma non-opioid intracellular receptor 1
CHEMBL4153
 Ki 7.89 7.89 13.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sigma non-opioid intracellular receptor 1 Ki = 13.0 nM 7.89 Displacement of [3H](+)-pentazocine from guinea pig sigma1 opioid receptor by li... 20684615

Literature References

PubMed DOI Target Context # Activities
20684615 10.1021/jm100116p Astrocyte 2
20684615 10.1021/jm100116p Sigma non-opioid intracellular receptor 1 1
20684615 10.1021/jm100116p Unchecked 1
20684615 10.1021/jm100116p Molecular identity unknown 1
20684615 10.1021/jm100116p Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine