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Compound Detail

CHEMBL281274

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O=C1NCN(c2ccccc2)C12CCN(C1Cc3cccc4cccc1c34)CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL281274
Phase Preclinical
Structure Type MOL
InChI Key BBOAHBVXCYBKLC-UHFFFAOYSA-N
4
Targets
10
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

383.5
MW (Da)
3.87
ALogP
3
HBA
1
HBD
35.6
PSA (Ų)
0.73
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 C25H25N3O
MW 383.50
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness 0.16

Activity Summary

Ki 8 meas. best 9.28
EC50 2 meas. best 7.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nociceptin receptor
CHEMBL2014
 Ki 9.28 9.24 0.5 2
Mu-type opioid receptor
CHEMBL233
 Ki 8.23 8.215 5.9 2
Kappa-type opioid receptor
CHEMBL237
 Ki 7.6 7.59 25.1 2
Nociceptin receptor
CHEMBL2014
 EC50 7.4 7.4 40.0 1
Delta-type opioid receptor
CHEMBL236
 Ki 6.6 6.6 250.0 2
Mu-type opioid receptor
CHEMBL233
 EC50 5.6 5.6 2500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Nociceptin receptor Ki = 0.52 nM 9.28 Competitive binding affinity against transfected HEK293 cells expressing human O... 10753470
Nociceptin receptor Ki = 0.631 nM 9.2 Displacement of [3H]-orphanin FQ from human OrphaninFQ (hOFQ) receptor 10476866
Mu-type opioid receptor Ki = 5.9 nM 8.23 Competitive binding displacement analyses was performed from permanently transfe... 10753470
Mu-type opioid receptor Ki = 6.31 nM 8.2 Displacement of [3H]naloxone from human mu opioid receptor 10476866
Kappa-type opioid receptor Ki = 25.12 nM 7.6 Displacement of [3H]naloxone from human kappa opioid receptor 10476866
Kappa-type opioid receptor Ki = 26.0 nM 7.58 Competitive binding displacement analyses was performed from permanently transfe... 10753470
Nociceptin receptor EC50 = 40.0 nM 7.4 Effective concentration required to stimulate binding of GTPgammaS to ORL1 recep... 10753470
Delta-type opioid receptor Ki = 251.19 nM 6.6 Displacement of [3H]-naloxone from Opioid receptor delta 1 10476866
Delta-type opioid receptor Ki = 250.0 nM 6.6 Competitive binding displacement analyses was performed from permanently transfe... 10753470
Mu-type opioid receptor EC50 = 2500.0 nM 5.6 Effective concentration of the required to stimulate binding of GTPgammaS to mu1... 10753470

Literature References

PubMed DOI Target Context # Activities
10753470 10.1021/jm991129q Nociceptin receptor 2
10753470 10.1021/jm991129q Mu-type opioid receptor 2
10476866 10.1016/s0960-894x(99)00385-6 Nociceptin receptor 1
10476866 10.1016/s0960-894x(99)00385-6 Mu-type opioid receptor 1
10476866 10.1016/s0960-894x(99)00385-6 Kappa-type opioid receptor 1
10476866 10.1016/s0960-894x(99)00385-6 Delta-type opioid receptor 1
10753470 10.1021/jm991129q Kappa-type opioid receptor 1
10753470 10.1021/jm991129q Delta-type opioid receptor 1

Data from ChEMBL 36 via Core Engine