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Compound Detail

CHEMBL270341

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O=c1sc2ccccc2n1CCCCN1CCN(C2CCCCC2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL270341
Phase Preclinical
Structure Type MOL
InChI Key ZACKDLLCPUTVQK-UHFFFAOYSA-N
2
Targets
12
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

373.6
MW (Da)
3.79
ALogP
5
HBA
0
HBD
28.5
PSA (Ų)
0.72
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 C21H31N3OS
MW 373.57
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -1.54

Activity Summary

Ki 12 meas. best 9.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 9.41 9.1525 0.4 8
Sigma non-opioid intracellular receptor 1
CHEMBL3602
 Ki 8.38 8.38 4.2 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 0.39 nM 9.41 Displacement of [3H]DTG from opioid sigma2 receptor in rat brain homogenate 18278854
Unchecked Ki = 0.39 nM 9.41 Displacement of [3H]di-o-tolylguanidine from sigma 2 receptor in rat brain membr... 21899931
Unchecked Ki = 0.39 nM 9.41 Receptor Assay: Compounds were evaluated for σ-1 and σ-2 binding in rat brain ho... -
Unchecked Ki = 0.39 nM 9.41 Receptor Assay: Compounds were evaluated for σ-1 and σ-2 binding in rat brain ho... -
Unchecked Ki = 0.39 nM 9.41 Receptor Assay: Compounds were evaluated for σ-1 and σ-2 binding in rat brain ho... -
Unchecked Ki = 0.39 nM 9.41 Receptor Assay: Compounds were evaluated for σ-1 and σ-2 binding in rat brain ho... -
Sigma non-opioid intracellular receptor 1 Ki = 4.17 nM 8.38 Displacement of [3H](+)-pentazocine from opioid sigma1 receptor in rat brain hom... 18278854
Sigma non-opioid intracellular receptor 1 Ki = 4.17 nM 8.38 Displacement of (-)-[3H]pentazocine from sigma 1 receptor in rat brain membrane ... 21899931
Unchecked Ki = 4.17 nM 8.38 Receptor Assay: Compounds were evaluated for σ-1 and σ-2 binding in rat brain ho... -
Unchecked Ki = 4.17 nM 8.38 Receptor Assay: Compounds were evaluated for σ-1 and σ-2 binding in rat brain ho... -
Sigma non-opioid intracellular receptor 1 Ki = 4.17 nM 8.38 Receptor Assay: Compounds were evaluated for σ-1 and σ-2 binding in rat brain ho... -
Sigma non-opioid intracellular receptor 1 Ki = 4.17 nM 8.38 Receptor Assay: Compounds were evaluated for σ-1 and σ-2 binding in rat brain ho... -

Literature References

PubMed DOI Target Context # Activities
18278854 10.1021/jm701357m Unchecked 2
21899931 10.1016/j.ejmech.2011.08.031 Unchecked 2
18278854 10.1021/jm701357m Sigma non-opioid intracellular receptor 1 1
21899931 10.1016/j.ejmech.2011.08.031 Sigma non-opioid intracellular receptor 1 1

Data from ChEMBL 36 via Core Engine