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Compound Detail

CHEMBL272899

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CCCc1ccc2c(c1)sc(=O)n2CCN1CCCCCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL272899
Phase Preclinical
Structure Type MOL
InChI Key JCCIEQKRVYXDHE-UHFFFAOYSA-N
5
Targets
12
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

318.5
MW (Da)
3.89
ALogP
4
HBA
0
HBD
25.2
PSA (Ų)
0.84
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H26N2OS
MW 318.49
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -1.52

Activity Summary

Ki 12 meas. best 9.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sigma non-opioid intracellular receptor 1
CHEMBL3602
 Ki 9.92 9.185 0.1 4
Sigma non-opioid intracellular receptor 1
CHEMBL4153
 Ki 9.25 9.25 0.6 2
Adrenergic receptor alpha-2
CHEMBL2095158
 Ki 6.69 6.69 205.0 1
Unchecked
CHEMBL612545
 Ki 6.61 6.365 247.0 4
Histamine H1 receptor
CHEMBL231
 Ki 6.51 6.51 311.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sigma non-opioid intracellular receptor 1 Ki = 0.12 nM 9.92 Displacement of [3H](+)-pentazocine from opioid sigma1 receptor in rat brain hom... 18278854
Sigma non-opioid intracellular receptor 1 Ki = 0.56 nM 9.25 Displacement of [3H](+)-pentazocine from Sigma1 receptor in rat liver homogenate 22853801
Sigma non-opioid intracellular receptor 1 Ki = 0.56 nM 9.25 Displacement of [3H](+)pentazocine from sigma-1 receptor in Cavia porcellus (gui... -
Sigma non-opioid intracellular receptor 1 Ki = 0.56 nM 9.25 Binding affinity to sigma 1 receptor in guinea pig brain membranes 23867168
Sigma non-opioid intracellular receptor 1 Ki = 1.6 nM 8.8 Displacement of [3H](+)-pentazocine from sigma 1 receptor in rat liver membranes 23867168
Sigma non-opioid intracellular receptor 1 Ki = 1.7 nM 8.77 Displacement of [3H](+)-pentazocine from Sigma1 receptor in rat brain homogenate 22853801
Adrenergic receptor alpha-2 Ki = 205.0 nM 6.69 Binding affinity to alpha2 receptor (unknown origin) -
Unchecked Ki = 247.0 nM 6.61 Displacement of [3H]di-o-tolylguanidine from Sigma2 receptor in rat liver homoge... 22853801
Unchecked Ki = 270.0 nM 6.57 Displacement of [3H]DTG from sigma 2 receptor in rat liver membranes 23867168
Histamine H1 receptor Ki = 311.0 nM 6.51 Binding affinity to histamine H1 (unknown origin) -
Unchecked Ki = 627.0 nM 6.2 Displacement of [3H]di-o-tolylguanidine from Sigma2 receptor in rat brain homoge... 22853801
Unchecked Ki = 830.95 nM 6.08 Displacement of [3H]DTG from opioid sigma2 receptor in rat brain homogenate 18278854

Literature References

PubMed DOI Target Context # Activities
23867168 10.1016/j.bmcl.2013.06.032 Unchecked 4
22853801 10.1021/jm300371c Unchecked 3
18278854 10.1021/jm701357m Unchecked 2
22853801 10.1021/jm300371c Sigma non-opioid intracellular receptor 1 2
- 10.1007/s00044-005-0131-1 Unchecked 2
23867168 10.1016/j.bmcl.2013.06.032 Sigma non-opioid intracellular receptor 1 2
18278854 10.1021/jm701357m Sigma non-opioid intracellular receptor 1 1
18278854 10.1021/jm701357m Mus musculus 1
- 10.1007/s00044-005-0131-1 Histamine H1 receptor 1
- 10.1007/s00044-005-0131-1 Adrenergic receptor alpha-2 1
- 10.1007/s00044-005-0131-1 Sigma non-opioid intracellular receptor 1 1

Data from ChEMBL 36 via Core Engine