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Compound Detail

CHEMBL284414

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O=C1NCN(c2ccccc2)C12CCN(C1CCc3ccccc31)CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL284414
Phase Preclinical
Structure Type MOL
InChI Key FQJXOOHCZZQVHD-UHFFFAOYSA-N
4
Targets
9
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

347.5
MW (Da)
3.10
ALogP
3
HBA
1
HBD
35.6
PSA (Ų)
0.91
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 C22H25N3O
MW 347.46
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.11

Activity Summary

Ki 8 meas. best 9.15
EC50 1 meas. best 5.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nociceptin receptor
CHEMBL2014
 Ki 9.15 9.035 0.7 2
Mu-type opioid receptor
CHEMBL233
 Ki 8.47 8.095 3.4 2
Kappa-type opioid receptor
CHEMBL237
 Ki 8.28 7.89 5.3 2
Delta-type opioid receptor
CHEMBL236
 Ki 6.27 6.0 540.0 2
Nociceptin receptor
CHEMBL2014
 EC50 5.1 5.1 7900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Nociceptin receptor Ki = 0.7 nM 9.15 Competitive binding affinity against transfected HEK293 cells expressing Opioid ... 10753470
Nociceptin receptor Ki = 1.2 nM 8.92 Displacement of [125I]nociceptin from human nociceptin receptor expressed in CHO... 17289383
Mu-type opioid receptor Ki = 3.4 nM 8.47 Competitive binding displacement analyses was performed from permanently transfe... 10753470
Kappa-type opioid receptor Ki = 5.3 nM 8.28 Competitive binding displacement analyses was performed from permanently transfe... 10753470
Mu-type opioid receptor Ki = 19.0 nM 7.72 Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO... 17289383
Kappa-type opioid receptor Ki = 32.0 nM 7.5 Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in ... 17289383
Delta-type opioid receptor Ki = 540.0 nM 6.27 Competitive binding displacement analyses was performed from permanently transfe... 10753470
Delta-type opioid receptor Ki = 1854.0 nM 5.73 Displacement of [3H]diprenorphine from human delta opioid receptor expressed in ... 17289383
Nociceptin receptor EC50 = 7900.0 nM 5.1 Effective concentration required to stimulate binding of GTPgammaS to ORL1 recep... 10753470

Literature References

PubMed DOI Target Context # Activities
10753470 10.1021/jm991129q Nociceptin receptor 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