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Compound Detail

CHEMBL271772

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O=c1oc2ccccc2n1CCCCN1CCN(C2CCCCC2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL271772
Phase Preclinical
Structure Type MOL
InChI Key WWPDOXILIDUTHY-UHFFFAOYSA-N
2
Targets
10
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

357.5
MW (Da)
3.33
ALogP
5
HBA
0
HBD
41.6
PSA (Ų)
0.74
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 C21H31N3O2
MW 357.50
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -1.36

Activity Summary

Ki 10 meas. best 8.74

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 8.74 8.5143 1.8 7
Sigma non-opioid intracellular receptor 1
CHEMBL3602
 Ki 7.95 7.95 11.3 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 1.83 nM 8.74 Displacement of [3H]DTG from opioid sigma2 receptor in rat brain homogenate 18278854
Unchecked Ki = 1.83 nM 8.74 Receptor Assay: Compounds were evaluated for σ-1 and σ-2 binding in rat brain ho... -
Unchecked Ki = 1.83 nM 8.74 Receptor Assay: Compounds were evaluated for σ-1 and σ-2 binding in rat brain ho... -
Unchecked Ki = 1.83 nM 8.74 Receptor Assay: Compounds were evaluated for σ-1 and σ-2 binding in rat brain ho... -
Unchecked Ki = 1.83 nM 8.74 Receptor Assay: Compounds were evaluated for σ-1 and σ-2 binding in rat brain ho... -
Sigma non-opioid intracellular receptor 1 Ki = 11.26 nM 7.95 Displacement of [3H](+)-pentazocine from opioid sigma1 receptor in rat brain hom... 18278854
Unchecked Ki = 11.3 nM 7.95 Receptor Assay: Compounds were evaluated for σ-1 and σ-2 binding in rat brain ho... -
Unchecked Ki = 11.3 nM 7.95 Receptor Assay: Compounds were evaluated for σ-1 and σ-2 binding in rat brain ho... -
Sigma non-opioid intracellular receptor 1 Ki = 11.3 nM 7.95 Receptor Assay: Compounds were evaluated for σ-1 and σ-2 binding in rat brain ho... -
Sigma non-opioid intracellular receptor 1 Ki = 11.3 nM 7.95 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