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Compound Detail

CHEMBL1921843

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NC(=O)c1ccc(Oc2ccc(CN3CCC[C@@H]3c3cccnc3)cc2)c(Cl)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1921843
Phase Preclinical
Structure Type MOL
InChI Key LOOCZNLSXJHWTG-OAQYLSRUSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

407.9
MW (Da)
4.96
ALogP
4
HBA
1
HBD
68.5
PSA (Ų)
0.63
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 C23H22ClN3O2
MW 407.90
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.18

Activity Summary

Ki 1 meas. best 7.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Kappa-type opioid receptor
CHEMBL237
 Ki 7.35 7.35 44.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Kappa-type opioid receptor Ki = 44.9 nM 7.35 Displacement of [3H]diprenorphine from human opioid kappa receptor expressed in ... 21958337

Literature References

PubMed DOI Target Context # Activities
21958337 10.1021/jm200789r Kappa-type opioid receptor 2
21958337 10.1021/jm200789r Mu-type opioid receptor 2
21958337 10.1021/jm200789r Delta-type opioid receptor 2
21958337 10.1021/jm200789r Unchecked 2

Data from ChEMBL 36 via Core Engine