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Compound Detail

CHEMBL138286

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O=C1Cc2ccccc2C2(CCN(Cc3ccccc3)CC2)O1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL138286
Phase Preclinical
Structure Type MOL
InChI Key GIBIHHYTFHYKOW-UHFFFAOYSA-N
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

307.4
MW (Da)
3.28
ALogP
3
HBA
0
HBD
29.5
PSA (Ų)
0.80
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 C20H21NO2
MW 307.39
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -0.08

Activity Summary

Ki 6 meas. best 7.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sigma non-opioid intracellular receptor 1
CHEMBL4153
 Ki 7.54 7.48 29.0 3
Sigma non-opioid intracellular receptor 1
CHEMBL287
 Ki 7.53 7.53 29.3 1
Sigma non-opioid intracellular receptor 1
CHEMBL3602
 Ki 5.94 5.94 1157.0 1
Unchecked
CHEMBL612545
 Ki 5.94 5.94 1157.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sigma non-opioid intracellular receptor 1 Ki = 29.0 nM 7.54 Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain me... 20427100
Sigma non-opioid intracellular receptor 1 Ki = 29.0 nM 7.54 Displacement of [3H](+)-Pentazocine from sigma 1 receptor in guinea pig brain me... 23462714
Sigma non-opioid intracellular receptor 1 Ki = 29.3 nM 7.53 Sigma opioid receptor type 1 affinity in guinea pig brain by employing [3H](+)-p... 11784148
Sigma non-opioid intracellular receptor 1 Ki = 44.0 nM 7.36 Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain me... 20427100
Sigma non-opioid intracellular receptor 1 Ki = 1157.0 nM 5.94 Sigma opioid receptor type 2 affinity in rat liver by employing [3H]ditolylguani... 11784148
Unchecked Ki = 1157.0 nM 5.94 Displacement of [3H]-di-o-tolylguanidine from sigma 2 receptor in rat liver memb... 23462714

Literature References

PubMed DOI Target Context # Activities
11784148 10.1021/jm010992z Sigma non-opioid intracellular receptor 1 3
20427100 10.1016/j.ejmech.2010.03.048 Sigma non-opioid intracellular receptor 1 2
23462714 10.1016/j.bmc.2013.01.038 Unchecked 2
23462714 10.1016/j.bmc.2013.01.038 Sigma non-opioid intracellular receptor 1 1

Data from ChEMBL 36 via Core Engine