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Compound Detail

CHEMBL4746722

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c1ccc(CNCC[C@@H]2CCC[C@@H](c3ccccc3)C2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4746722
Phase Preclinical
Structure Type MOL
InChI Key SSLAKSDPAPMJKU-GHTZIAJQSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

293.4
MW (Da)
5.14
ALogP
1
HBA
1
HBD
12.0
PSA (Ų)
0.73
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H27N
MW 293.45
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -0.03

Activity Summary

Ki 4 meas. best 8.74

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sigma non-opioid intracellular receptor 1
CHEMBL4153
 Ki 8.74 8.68 1.8 2
Sigma intracellular receptor 2
CHEMBL4105864
 Ki 7.24 6.905 57.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sigma non-opioid intracellular receptor 1 Ki = 1.8 nM 8.74 Displacement of [3H]-pentazocine from sigma1 receptor in guinea pig brain membra... 33148494
Sigma non-opioid intracellular receptor 1 Ki = 2.4 nM 8.62 Displacement of [3H]-pentazocine from sigma1 receptor in guinea pig brain membra... 33148494
Sigma intracellular receptor 2 Ki = 57.0 nM 7.24 Displacement of [3H]-di-o-tolylguanidine from sigma2 receptor in rat liver membr... 33148494
Sigma intracellular receptor 2 Ki = 268.0 nM 6.57 Displacement of [3H]-di-o-tolylguanidine from sigma2 receptor in rat liver membr... 33148494

Literature References

PubMed DOI Target Context # Activities
33148494 10.1016/j.ejmech.2020.112950 Sigma non-opioid intracellular receptor 1 4
33148494 10.1016/j.ejmech.2020.112950 Unchecked 2
33148494 10.1016/j.ejmech.2020.112950 Sigma intracellular receptor 2 2
33148494 10.1016/j.ejmech.2020.112950 DU-145 1

Data from ChEMBL 36 via Core Engine