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Compound Detail

CHEMBL355202

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O=C1NCN(c2ccccc2)C12CCN([C@@H]1Cc3cccc4cccc1c34)CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL355202
Phase Preclinical
Structure Type MOL
InChI Key BBOAHBVXCYBKLC-JOCHJYFZSA-N
8
Targets
9
Activities
2
Assay Types
0
PK Parameters
20
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 9.6
EC50 1 meas. best 7.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nociceptin receptor
CHEMBL2014
 Ki 9.6 9.6 0.3 1
Nociceptin receptor
CHEMBL4503
 Ki 9.39 9.39 0.4 1
Mu-type opioid receptor
CHEMBL233
 Ki 8.4 8.4 4.0 1
Mu-type opioid receptor
CHEMBL270
 Ki 8.4 8.4 4.0 1
Kappa-type opioid receptor
CHEMBL237
 Ki 7.7 7.7 19.9 1
Kappa-type opioid receptor
CHEMBL3614
 Ki 7.7 7.7 20.0 1
Nociceptin receptor
CHEMBL2014
 EC50 7.4 7.4 39.8 1
Delta-type opioid receptor
CHEMBL236
 Ki 7.0 7.0 100.0 1
Delta-type opioid receptor
CHEMBL269
 Ki 7.0 7.0 100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Nociceptin receptor Ki = 0.2512 nM 9.6 Displacement of [3H]-orphanin FQ from human OrphaninFQ (hOFQ) receptor 10476866
Nociceptin receptor Ki = 0.41 nM 9.39 Inhibition against binding of radioligand [leucyl-3H]-OFQ to membrane of human e... 10782696
Mu-type opioid receptor Ki = 4.0 nM 8.4 Inhibition against binding of radioligand [N-allyl-2-3-3H]-naloxone to membrane ... 10782696
Mu-type opioid receptor Ki = 3.981 nM 8.4 Displacement of [3H]naloxone from human mu opioid receptor 10476866
Kappa-type opioid receptor Ki = 20.0 nM 7.7 Inhibition against binding of radioligand [N-allyl-2-3-3H]-naloxone to membrane ... 10782696
Kappa-type opioid receptor Ki = 19.95 nM 7.7 Displacement of [3H]naloxone from human kappa opioid receptor 10476866
Nociceptin receptor EC50 = 39.81 nM 7.4 Tested for potency to stimulate GTP-gamma 35S binding using membranes prepared f... 10476866
Delta-type opioid receptor Ki = 100.0 nM 7.0 Inhibition against binding of radioligand [Ile5,6-3H]-deltorphin to membrane fro... 10782696
Delta-type opioid receptor Ki = 100.0 nM 7.0 Displacement of [3H]-naloxone from Opioid receptor delta 1 10476866

Literature References

PubMed DOI Target Context # Activities
10476866 10.1016/s0960-894x(99)00385-6 Rattus norvegicus 9
10782696 10.1016/s0960-894x(00)00111-6 Unchecked 2
10476866 10.1016/s0960-894x(99)00385-6 Nociceptin receptor 2
10476866 10.1016/s0960-894x(99)00385-6 5-hydroxytryptamine receptor 1D 1
10476866 10.1016/s0960-894x(99)00385-6 GABA-A receptor; anion channel 1
10476866 10.1016/s0960-894x(99)00385-6 Corticotropin-releasing factor receptor 1 1
10476866 10.1016/s0960-894x(99)00385-6 D(4) dopamine receptor 1
10476866 10.1016/s0960-894x(99)00385-6 D(3) dopamine receptor 1
10476866 10.1016/s0960-894x(99)00385-6 D(2) dopamine receptor 1
10476866 10.1016/s0960-894x(99)00385-6 D(1A) dopamine receptor 1
10476866 10.1016/s0960-894x(99)00385-6 5-hydroxytryptamine receptor 7 1
10476866 10.1016/s0960-894x(99)00385-6 5-hydroxytryptamine receptor 6 1
10476866 10.1016/s0960-894x(99)00385-6 5-hydroxytryptamine receptor 2C 1
10476866 10.1016/s0960-894x(99)00385-6 5-hydroxytryptamine receptor 2A 1
10782696 10.1016/s0960-894x(00)00111-6 Nociceptin receptor 1
10476866 10.1016/s0960-894x(99)00385-6 Delta-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 Mu-type opioid receptor 1
10782696 10.1016/s0960-894x(00)00111-6 Delta-type opioid receptor 1
10782696 10.1016/s0960-894x(00)00111-6 Kappa-type opioid receptor 1

Data from ChEMBL 36 via Core Engine