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Compound Detail

CHEMBL272608

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O=c1sc2ccccc2n1CCCCCCN1CCN(C2CCCCC2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL272608
Phase Preclinical
Structure Type MOL
InChI Key UZTWFCZMLAYKQA-UHFFFAOYSA-N
2
Targets
10
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

401.6
MW (Da)
4.57
ALogP
5
HBA
0
HBD
28.5
PSA (Ų)
0.61
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H35N3OS
MW 401.62
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -1.39

Activity Summary

Ki 10 meas. best 8.83

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 8.83 8.6443 1.5 7
Sigma non-opioid intracellular receptor 1
CHEMBL3602
 Ki 8.18 8.18 6.5 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 1.49 nM 8.83 Displacement of [3H]DTG from opioid sigma2 receptor in rat brain homogenate 18278854
Unchecked Ki = 1.49 nM 8.83 Receptor Assay: Compounds were evaluated for σ-1 and σ-2 binding in rat brain ho... -
Unchecked Ki = 1.49 nM 8.83 Receptor Assay: Compounds were evaluated for σ-1 and σ-2 binding in rat brain ho... -
Unchecked Ki = 1.49 nM 8.83 Receptor Assay: Compounds were evaluated for σ-1 and σ-2 binding in rat brain ho... -
Unchecked Ki = 1.49 nM 8.83 Receptor Assay: Compounds were evaluated for σ-1 and σ-2 binding in rat brain ho... -
Sigma non-opioid intracellular receptor 1 Ki = 6.55 nM 8.18 Displacement of [3H](+)-pentazocine from opioid sigma1 receptor in rat brain hom... 18278854
Unchecked Ki = 6.55 nM 8.18 Receptor Assay: Compounds were evaluated for σ-1 and σ-2 binding in rat brain ho... -
Unchecked Ki = 6.55 nM 8.18 Receptor Assay: Compounds were evaluated for σ-1 and σ-2 binding in rat brain ho... -
Sigma non-opioid intracellular receptor 1 Ki = 6.55 nM 8.18 Receptor Assay: Compounds were evaluated for σ-1 and σ-2 binding in rat brain ho... -
Sigma non-opioid intracellular receptor 1 Ki = 6.55 nM 8.18 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
18278854 10.1021/jm701357m Sigma non-opioid intracellular receptor 1 1

Data from ChEMBL 36 via Core Engine