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Compound Detail

CHEMBL239822

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CC1(C)CCC(N2CCC3(CC2)C(=O)NCN3c2ccccc2)c2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL239822
Phase Preclinical
Structure Type MOL
InChI Key ZIXQUQCWRLXDRC-UHFFFAOYSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

389.5
MW (Da)
4.23
ALogP
3
HBA
1
HBD
35.6
PSA (Ų)
0.83
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H31N3O
MW 389.54
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness 0.15

Activity Summary

Ki 8 meas. best 8.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nociceptin receptor
CHEMBL2014
 Ki 8.89 8.89 1.3 2
Mu-type opioid receptor
CHEMBL233
 Ki 7.32 7.32 48.0 2
Kappa-type opioid receptor
CHEMBL237
 Ki 6.27 6.27 540.0 2
Delta-type opioid receptor
CHEMBL236
 Ki 5.75 5.75 1790.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Nociceptin receptor Ki = 1.3 nM 8.89 Displacement of [125I]nociceptin from human nociceptin receptor expressed in CHO... 17289383
Nociceptin receptor Ki = 1.3 nM 8.89 Displacement of [125I]nociceptin from human NOP expressed in CHO cells 19147350
Mu-type opioid receptor Ki = 48.0 nM 7.32 Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO... 17289383
Mu-type opioid receptor Ki = 48.0 nM 7.32 Displacement of [125I]diprenorphine from human MOP expressed in CHO cells 19147350
Kappa-type opioid receptor Ki = 540.0 nM 6.27 Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in ... 17289383
Kappa-type opioid receptor Ki = 540.0 nM 6.27 Displacement of [125I]diprenorphine from human KOP expressed in CHO cells 19147350
Delta-type opioid receptor Ki = 1790.0 nM 5.75 Displacement of [3H]diprenorphine from human delta opioid receptor expressed in ... 17289383
Delta-type opioid receptor Ki = 1790.0 nM 5.75 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