Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL39900

SPIPETHIANE
Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
c1ccc(CN2CCC3(CCc4ccccc4S3)CC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL39900
Name SPIPETHIANE
Phase Preclinical
Structure Type MOL
InChI Key FPSFVONLLBIZFK-UHFFFAOYSA-N
9
Targets
12
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

309.5
MW (Da)
4.76
ALogP
2
HBA
0
HBD
3.2
PSA (Ų)
0.79
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H23NS
MW 309.48
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -0.58

Activity Summary

Ki 11 meas. best 9.3
IC50 1 meas. best 5.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sigma non-opioid intracellular receptor 1
CHEMBL287
 Ki 9.3 8.8567 0.5 3
Sigma non-opioid intracellular receptor 1
CHEMBL3602
 Ki 9.3 9.3 0.5 1
Sigma intracellular receptor 2
CHEMBL4105907
 Ki 8.19 8.19 6.4 1
Unchecked
CHEMBL612545
 Ki 6.4 6.4 398.1 1
Sigma intracellular receptor 2
CHEMBL4105864
 Ki 6.38 6.38 416.0 1
Sigma 2 receptor
CHEMBL613288
 Ki 6.38 6.38 416.0 1
Unchecked
CHEMBL612545
 IC50 5.2 5.2 6300.0 1
Serotonin 2 (5-HT2) receptor
CHEMBL2095200
 Ki 5.12 5.12 7600.0 1
D(2) dopamine receptor
CHEMBL339
 Ki 4.98 4.98 10400.0 1
Muscarinic acetylcholine receptor M2
CHEMBL309
 Ki 4.97 4.97 10800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sigma non-opioid intracellular receptor 1 Ki = 0.5 nM 9.3 Compound was tested for its binding affinity towards sigma 1 receptor using [3H]... 9572880
Sigma non-opioid intracellular receptor 1 Ki = 0.5 nM 9.3 Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in rat liver membrane... 33111525
Sigma non-opioid intracellular receptor 1 Ki = 0.5888 nM 9.23 Displacement of [3H](+)-pentazocine from sigma1 receptor in human Jurkat cell me... 20067271
Sigma intracellular receptor 2 Ki = 6.4 nM 8.19 Binding affinity to S2R (unknown origin) 37535861
Sigma non-opioid intracellular receptor 1 Ki = 9.2 nM 8.04 Binding affinity to S1R (unknown origin) 37535861
Unchecked Ki = 398.11 nM 6.4 Displacement of [3H]DTG from sigma2 receptor in rat cerebral cortex cell membran... 20067271
Sigma 2 receptor Ki = 416.0 nM 6.38 Binding affinity towards sigma 2 receptor using [3H]DTG in the presence of 200 n... 9572880
Sigma intracellular receptor 2 Ki = 416.0 nM 6.38 Displacement of [3H]DTG from sigma 2 receptor in rat liver membranes incubated f... 33111525
Unchecked IC50 = 6300.0 nM 5.2 Antagonist activity at sigma2 receptor in guinea pig ileum longitudinal muscle a... 20067271
Serotonin 2 (5-HT2) receptor Ki = 7600.0 nM 5.12 Compound was tested for its binding affinity towards 5-hydroxytryptamine 2 recep... 9572880
D(2) dopamine receptor Ki = 10400.0 nM 4.98 Compound was tested for its binding affinity towards Dopamine receptor D2 using ... 9572880
Muscarinic acetylcholine receptor M2 Ki = 10800.0 nM 4.97 Compound was tested for its binding affinity towards Muscarinic acetylcholine re... 9572880

Literature References

PubMed DOI Target Context # Activities
20067271 10.1021/jm901542q MCF7 5
20067271 10.1021/jm901542q Molecular identity unknown 3
20067271 10.1021/jm901542q Unchecked 3
9572880 10.1021/jm970740r Sigma non-opioid intracellular receptor 1 2
37535861 10.1021/acs.jmedchem.3c00959 Sigma intracellular receptor 2 1
37535861 10.1021/acs.jmedchem.3c00959 Sigma non-opioid intracellular receptor 1 1
33111525 10.1021/acs.jmedchem.0c01192 Sigma intracellular receptor 2 1
33111525 10.1021/acs.jmedchem.0c01192 Sigma non-opioid intracellular receptor 1 1
20067271 10.1021/jm901542q NCI/ADR-RES 1
20067271 10.1021/jm901542q NON-PROTEIN TARGET 1
20067271 10.1021/jm901542q Sigma non-opioid intracellular receptor 1 1
9572880 10.1021/jm970740r Glutamate receptor ionotropic, NMDA 2C 1
9572880 10.1021/jm970740r Opioid receptor 1
9572880 10.1021/jm970740r Muscarinic acetylcholine receptor M3 1
9572880 10.1021/jm970740r Muscarinic acetylcholine receptor M2 1
9572880 10.1021/jm970740r Alpha-1B adrenergic receptor 1
9572880 10.1021/jm970740r Alpha-1A adrenergic receptor 1
9572880 10.1021/jm970740r D(2) dopamine receptor 1
9572880 10.1021/jm970740r Serotonin 2 (5-HT2) receptor 1
9572880 10.1021/jm970740r Sigma 2 receptor 1

Data from ChEMBL 36 via Core Engine