Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL240215

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
O=C1NCN(c2ccccc2)C12CCN(Cc1c(Cl)cccc1Cl)CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL240215
Phase Preclinical
Structure Type MOL
InChI Key KEDOVCNKPNVSAY-UHFFFAOYSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

390.3
MW (Da)
3.92
ALogP
3
HBA
1
HBD
35.6
PSA (Ų)
0.86
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H21Cl2N3O
MW 390.31
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.81

Activity Summary

Ki 8 meas. best 8.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nociceptin receptor
CHEMBL2014
 Ki 8.64 8.64 2.3 2
Mu-type opioid receptor
CHEMBL233
 Ki 7.54 7.535 29.0 2
Kappa-type opioid receptor
CHEMBL237
 Ki 7.28 7.28 52.0 2
Delta-type opioid receptor
CHEMBL236
 Ki 5.79 5.79 1633.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Nociceptin receptor Ki = 2.3 nM 8.64 Displacement of [125I]nociceptin from human nociceptin receptor expressed in CHO... 17289383
Nociceptin receptor Ki = 2.3 nM 8.64 Displacement of [125I]nociceptin from human NOP expressed in CHO cells 19147350
Mu-type opioid receptor Ki = 29.0 nM 7.54 Displacement of [125I]diprenorphine from human MOP expressed in CHO cells 19147350
Mu-type opioid receptor Ki = 29.5 nM 7.53 Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO... 17289383
Kappa-type opioid receptor Ki = 52.3 nM 7.28 Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in ... 17289383
Kappa-type opioid receptor Ki = 52.0 nM 7.28 Displacement of [125I]diprenorphine from human KOP expressed in CHO cells 19147350
Delta-type opioid receptor Ki = 1633.0 nM 5.79 Displacement of [3H]diprenorphine from human delta opioid receptor expressed in ... 17289383
Delta-type opioid receptor Ki = 1633.0 nM 5.79 Displacement of [125I]diprenorphine from human DOP expressed in CHO cells 19147350

Literature References

PubMed DOI Target Context # Activities
17289383 10.1016/j.bmcl.2007.01.069 Nociceptin receptor 1
17289383 10.1016/j.bmcl.2007.01.069 Delta-type opioid receptor 1
17289383 10.1016/j.bmcl.2007.01.069 Kappa-type opioid receptor 1
17289383 10.1016/j.bmcl.2007.01.069 Mu-type opioid receptor 1
19147350 10.1016/j.bmcl.2008.12.092 Nociceptin receptor 1
19147350 10.1016/j.bmcl.2008.12.092 Delta-type opioid receptor 1
19147350 10.1016/j.bmcl.2008.12.092 Kappa-type opioid receptor 1
19147350 10.1016/j.bmcl.2008.12.092 Mu-type opioid receptor 1

Data from ChEMBL 36 via Core Engine