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Compound Detail

CHEMBL4758825

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

Basic Information

ChEMBL ID CHEMBL4758825
Phase Preclinical
Structure Type MOL
InChI Key SSLAKSDPAPMJKU-RXVVDRJESA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
10
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 9.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sigma non-opioid intracellular receptor 1
CHEMBL4153
 Ki 9.21 8.975 0.6 2
Sigma intracellular receptor 2
CHEMBL4105864
 Ki 7.31 7.1 49.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sigma non-opioid intracellular receptor 1 Ki = 0.61 nM 9.21 Displacement of [3H]-pentazocine from sigma1 receptor in guinea pig brain membra... 33148494
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 intracellular receptor 2 Ki = 49.0 nM 7.31 Displacement of [3H]-di-o-tolylguanidine from sigma2 receptor in rat liver membr... 33148494
Sigma intracellular receptor 2 Ki = 130.0 nM 6.89 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 ADMET 4
33148494 10.1016/j.ejmech.2020.112950 Unchecked 2
33148494 10.1016/j.ejmech.2020.112950 DU-145 2
33148494 10.1016/j.ejmech.2020.112950 Sigma intracellular receptor 2 2
33148494 10.1016/j.ejmech.2020.112950 PC-3 1
33148494 10.1016/j.ejmech.2020.112950 CWR22R 1
33148494 10.1016/j.ejmech.2020.112950 NCI-H358 1
33148494 10.1016/j.ejmech.2020.112950 NCI-H441 1
33148494 10.1016/j.ejmech.2020.112950 NCI-H522 1

Data from ChEMBL 36 via Core Engine