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Compound Detail

CHEMBL20302

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C[C@@H](Cc1ccccc1)N(C)CCc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL20302
Phase Preclinical
Structure Type MOL
InChI Key GQJHAVHSZPQZHD-INIZCTEOSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

253.4
MW (Da)
3.79
ALogP
1
HBA
0
HBD
3.2
PSA (Ų)
0.76
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 C18H23N
MW 253.39
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness -0.59

Activity Summary

Ki 4 meas. best 8.32

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sigma non-opioid intracellular receptor 1
CHEMBL287
 Ki 8.32 8.0967 4.8 3
Sigma non-opioid intracellular receptor 1
CHEMBL3602
 Ki 7.8 7.8 16.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sigma non-opioid intracellular receptor 1 Ki = 4.8 nM 8.32 Binding affinity towards sigma opioid receptor was determined in guinea pig cere... 1848295
Sigma non-opioid intracellular receptor 1 Ki = 6.6 nM 8.18 Binding affinity towards sigma opioid receptor in guinea pig cerebral homogenate... 1848295
Sigma non-opioid intracellular receptor 1 Ki = 16.0 nM 7.8 Binding affinity towards sigma opioid receptor was determined in rat cerebral ho... 1848295
Sigma non-opioid intracellular receptor 1 Ki = 16.4 nM 7.79 Binding affinity against sigma-1 receptor of guinea pig brain membranes using [3... 8164264

Literature References

PubMed DOI Target Context # Activities
1848295 10.1021/jm00107a033 Sigma non-opioid intracellular receptor 1 3
8164264 10.1021/jm00034a020 Sigma non-opioid intracellular receptor 1 1

Data from ChEMBL 36 via Core Engine