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Compound Detail

CHEMBL2057688

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CN(C(=O)/C=C/c1ccoc1)[C@@H]1CC[C@H]2CN(CC3CC3)CC[C@@H]2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2057688
Phase Preclinical
Structure Type MOL
InChI Key MNGWTAUWWMTWIH-IRLCGGMMSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

342.5
MW (Da)
3.65
ALogP
3
HBA
0
HBD
36.7
PSA (Ų)
0.77
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 C21H30N2O2
MW 342.48
Aromatic Rings 1
Heavy Atoms 25
NP-Likeness -0.27

Activity Summary

Ki 1 meas. best 4.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Kappa-type opioid receptor
CHEMBL3952
 Ki 4.72 4.72 19130.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Kappa-type opioid receptor Ki = 19130.0 nM 4.72 Displacement of [3H]U-69,593 from kappa opioid receptor in guinea pig cerebellum 22742909

Literature References

PubMed DOI Target Context # Activities
22742909 10.1016/j.bmcl.2012.05.122 Unchecked 2
22742909 10.1016/j.bmcl.2012.05.122 Mu-type opioid receptor 1
22742909 10.1016/j.bmcl.2012.05.122 Delta-type opioid receptor 1
22742909 10.1016/j.bmcl.2012.05.122 Kappa-type opioid receptor 1

Data from ChEMBL 36 via Core Engine