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Compound Detail

CHEMBL272610

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O=c1oc2ccccc2n1CCCCCCN1CCN(C2CCCCC2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL272610
Phase Preclinical
Structure Type MOL
InChI Key WPZCHALBHCESQX-UHFFFAOYSA-N
2
Targets
9
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

385.6
MW (Da)
4.11
ALogP
5
HBA
0
HBD
41.6
PSA (Ų)
0.64
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 C23H35N3O2
MW 385.55
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -1.23

Activity Summary

Ki 9 meas. best 8.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 8.51 8.4533 3.1 6
Sigma non-opioid intracellular receptor 1
CHEMBL3602
 Ki 8.34 8.34 4.6 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 3.06 nM 8.51 Displacement of [3H]DTG from opioid sigma2 receptor in rat brain homogenate 18278854
Unchecked Ki = 3.06 nM 8.51 Receptor Assay: Compounds were evaluated for σ-1 and σ-2 binding in rat brain ho... -
Unchecked Ki = 3.06 nM 8.51 Receptor Assay: Compounds were evaluated for σ-1 and σ-2 binding in rat brain ho... -
Unchecked Ki = 3.06 nM 8.51 Receptor Assay: Compounds were evaluated for σ-1 and σ-2 binding in rat brain ho... -
Sigma non-opioid intracellular receptor 1 Ki = 4.6 nM 8.34 Displacement of [3H](+)-pentazocine from opioid sigma1 receptor in rat brain hom... 18278854
Unchecked Ki = 4.6 nM 8.34 Receptor Assay: Compounds were evaluated for σ-1 and σ-2 binding in rat brain ho... -
Unchecked Ki = 4.6 nM 8.34 Receptor Assay: Compounds were evaluated for σ-1 and σ-2 binding in rat brain ho... -
Sigma non-opioid intracellular receptor 1 Ki = 4.6 nM 8.34 Receptor Assay: Compounds were evaluated for σ-1 and σ-2 binding in rat brain ho... -
Sigma non-opioid intracellular receptor 1 Ki = 4.6 nM 8.34 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