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Compound Detail

CHEMBL27460

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O=C1NCN(c2ccccc2)C12CCN(C1CCCc3ccccc31)CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL27460
Phase Preclinical
Structure Type MOL
InChI Key NKJVDKFKDYMREK-UHFFFAOYSA-N
4
Targets
9
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

361.5
MW (Da)
3.49
ALogP
3
HBA
1
HBD
35.6
PSA (Ų)
0.89
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 C23H27N3O
MW 361.49
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.15

Activity Summary

Ki 8 meas. best 8.85
EC50 1 meas. best 7.06

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nociceptin receptor
CHEMBL2014
 Ki 8.85 8.765 1.4 2
Kappa-type opioid receptor
CHEMBL237
 Ki 7.97 7.58 10.7 2
Mu-type opioid receptor
CHEMBL233
 Ki 7.89 7.175 12.8 2
Nociceptin receptor
CHEMBL2014
 EC50 7.06 7.06 87.0 1
Delta-type opioid receptor
CHEMBL236
 Ki 6.32 5.89 480.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Nociceptin receptor Ki = 1.4 nM 8.85 Displacement of [125I]nociceptin from human nociceptin receptor expressed in CHO... 17289383
Nociceptin receptor Ki = 2.1 nM 8.68 Competitive binding affinity against transfected HEK293 cells expressing Opioid ... 10753470
Kappa-type opioid receptor Ki = 10.7 nM 7.97 Competitive binding displacement analyses was performed from permanently transfe... 10753470
Mu-type opioid receptor Ki = 12.8 nM 7.89 Competitive binding displacement analyses was performed from permanently transfe... 10753470
Kappa-type opioid receptor Ki = 65.0 nM 7.19 Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in ... 17289383
Nociceptin receptor EC50 = 87.0 nM 7.06 Effective concentration required to stimulate binding of GTPgammaS to ORL1 recep... 10753470
Mu-type opioid receptor Ki = 346.0 nM 6.46 Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO... 17289383
Delta-type opioid receptor Ki = 480.0 nM 6.32 Competitive binding displacement analyses was performed from permanently transfe... 10753470
Delta-type opioid receptor Ki = 3511.0 nM 5.46 Displacement of [3H]diprenorphine from human delta opioid receptor expressed in ... 17289383

Literature References

PubMed DOI Target Context # Activities
10753470 10.1021/jm991129q Nociceptin receptor 2
17289383 10.1016/j.bmcl.2007.01.069 Unchecked 2
10753470 10.1021/jm991129q Mu-type opioid receptor 1
10753470 10.1021/jm991129q Kappa-type opioid receptor 1
10753470 10.1021/jm991129q Delta-type opioid receptor 1
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

Data from ChEMBL 36 via Core Engine