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Compound Detail

CHEMBL543821

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CC1CCN(CCOc2ccc(Cl)cc2)CC1.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL543821
Phase Preclinical
Structure Type MOL
InChI Key QYSHEPYQEOVTPR-UHFFFAOYSA-N
Parent Compound CHEMBL1192565
Active Moiety CHEMBL1192565
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

253.8
MW (Da)
3.45
ALogP
2
HBA
0
HBD
12.5
PSA (Ų)
0.82
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H21Cl2NO
MW 290.23
Aromatic Rings 1
Heavy Atoms 17
NP-Likeness -1.46

Activity Summary

Ki 5 meas. best 9.07

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sigma non-opioid intracellular receptor 1
CHEMBL287
 Ki 9.07 9.07 0.9 1
Sigma non-opioid intracellular receptor 1
CHEMBL4153
 Ki 9.07 9.07 0.9 1
3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase
CHEMBL5525
 Ki 8.43 8.43 3.7 1
Sigma intracellular receptor 2
CHEMBL4105864
 Ki 6.62 6.62 239.0 1
Sigma 2 receptor
CHEMBL613288
 Ki 6.62 6.62 239.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sigma non-opioid intracellular receptor 1 Ki = 0.86 nM 9.07 Inhibition of [3H]pentazocine binding to Sigma receptor type 1 in guinea pig bra... 12747784
Sigma non-opioid intracellular receptor 1 Ki = 0.86 nM 9.07 Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain me... 34902734
3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase Ki = 3.7 nM 8.43 Inhibition of [3H]-emopamil binding to Sterol delta 8-delta 7 isomerase in guine... 12747784
Sigma 2 receptor Ki = 239.0 nM 6.62 Inhibition of [3H]DTG binding to Sigma receptor type 2 in rat liver membrane 12747784
Sigma intracellular receptor 2 Ki = 239.0 nM 6.62 Displacement of [3H]DTG from sigma 2 receptor in Wistar Han rat liver membranes ... 34902734

Literature References

PubMed DOI Target Context # Activities
34902734 10.1016/j.ejmech.2021.114038 Mus musculus 4
12747784 10.1021/jm021014d Sigma non-opioid intracellular receptor 1 2
12747784 10.1021/jm021014d Sigma 2 receptor 1
12747784 10.1021/jm021014d 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase 1
12747784 10.1021/jm021014d Unchecked 1
34902734 10.1016/j.ejmech.2021.114038 Sigma non-opioid intracellular receptor 1 1
34902734 10.1016/j.ejmech.2021.114038 Sigma intracellular receptor 2 1
34902734 10.1016/j.ejmech.2021.114038 MCF7 1
34902734 10.1016/j.ejmech.2021.114038 SH-SY5Y 1
34902734 10.1016/j.ejmech.2021.114038 HepG2 1
34902734 10.1016/j.ejmech.2021.114038 C6 1

Data from ChEMBL 36 via Core Engine