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Compound Detail

CHEMBL318877

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CC1C2Cc3ccc(O)cc3C1(C)CCN2Cc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL318877
Phase Preclinical
Structure Type MOL
InChI Key RPMPAQXGZYLEST-UHFFFAOYSA-N
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

307.4
MW (Da)
4.12
ALogP
2
HBA
1
HBD
23.5
PSA (Ų)
0.90
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H25NO
MW 307.44
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness 0.97

Activity Summary

Ki 6 meas. best 9.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sigma non-opioid intracellular receptor 1
CHEMBL287
 Ki 9.17 8.5933 0.7 3
Sigma non-opioid intracellular receptor 1
CHEMBL3602
 Ki 6.72 6.0867 192.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sigma non-opioid intracellular receptor 1 Ki = 0.67 nM 9.17 Binding affinity measured on Sigma receptor type 1 from guinea pig brain membran... 7636860
Sigma non-opioid intracellular receptor 1 Ki = 0.67 nM 9.17 Binding affinity was measured on Sigma receptor type 1 using [3H]- pentazocine a... 7636861
Sigma non-opioid intracellular receptor 1 Ki = 36.5 nM 7.44 Binding affinity measured on Sigma receptor type 1 from guinea pig brain membran... 7636860
Sigma non-opioid intracellular receptor 1 Ki = 192.0 nM 6.72 Binding affinity at Sigma receptor type 2 on rat liver membranes receptor by [3H... 7636860
Sigma non-opioid intracellular receptor 1 Ki = 1710.0 nM 5.77 Binding affinity at Sigma receptor type 2 on rat liver membranes receptor by [3H... 7636860
Sigma non-opioid intracellular receptor 1 Ki = 1710.0 nM 5.77 Binding affinity was measured on Sigma receptor type 2 using [3H]- DTG as radiol... 7636861

Literature References

PubMed DOI Target Context # Activities
7636860 10.1021/jm00015a022 Sigma non-opioid intracellular receptor 1 6
7636861 10.1021/jm00015a023 Sigma non-opioid intracellular receptor 1 3

Data from ChEMBL 36 via Core Engine