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Compound Detail

CHEMBL2364605

CEBRANOPADOL
🧪 Phase III
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🧪 Phase III
CN(C)[C@]1(c2ccccc2)CC[C@]2(CC1)OCCc1c3cc(F)ccc3[nH]c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2364605
Name CEBRANOPADOL
Phase Phase III
Structure Type MOL
InChI Key CSMVOZKEWSOFER-RQNOJGIXSA-N

Known Names

Cebranopadol GRT-6005 GRT6005
4
Targets
9
Activities
3
Assay Types
0
PK Parameters
10
Publications
3
Known Names
5
Indications
2
Mechanisms

Molecular Properties

378.5
MW (Da)
5.11
ALogP
2
HBA
1
HBD
28.3
PSA (Ų)
0.67
QED
1
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Single Enantiomer
USAN Stem -adol
USAN Year 2012

Extended Properties

Molecular Formula C24H27FN2O
MW 378.49
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.05

Mechanism of Action

Mechanism Action Type Target Direct Efficacy
Nociceptin receptor agonist AGONIST Nociceptin receptor ✓ ✓
Opioid receptors; mu/kappa/delta agonist AGONIST Opioid receptors; mu/kappa/delta ✓ ✓

Indications

Pain Diabetic Neuropathies Low Back Pain Osteoarthritis, Knee Substance-Related Disorders

Activity Summary

EC50 6 meas. best 9.49
Ki 2 meas. best 9.15
IC50 1 meas. best 8.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mu-type opioid receptor
CHEMBL233
 EC50 9.49 8.7867 0.3 3
Mu-type opioid receptor
CHEMBL233
 Ki 9.15 9.15 0.7 1
Nociceptin receptor
CHEMBL2014
 Ki 9.05 9.05 0.9 1
Delta-type opioid receptor
CHEMBL236
 IC50 8.42 8.42 3.8 1
Nociceptin receptor
CHEMBL2014
 EC50 7.89 7.615 13.0 2
Kappa-type opioid receptor
CHEMBL237
 EC50 6.78 6.78 166.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mu-type opioid receptor EC50 = 0.32 nM 9.49 Agonist activity at human MOR expressed in CHO-K1 cells assessed as decrease in ... 38810170
Mu-type opioid receptor Ki = 0.7 nM 9.15 Displacement of [N-allyl-2,3-3H]naloxone from recombinant human mu opioid recept... 26878436
Nociceptin receptor Ki = 0.9 nM 9.05 Displacement of [leucyl-3H]nociceptin from human nociceptin opioid receptor expr... 26878436
Mu-type opioid receptor EC50 = 1.2 nM 8.92 Agonist activity at recombinant human mu opioid receptor expressed in CHOK1 cell... 26878436
Delta-type opioid receptor IC50 = 3.77 nM 8.42 Agonist activity at human DOR expressed in CHO-K1 cells assessed as decrease in ... 38810170
Mu-type opioid receptor EC50 = 11.28 nM 7.95 Agonist activity at human MOR expressed in CHO-K1 cells assessed as decrease in ... 38810170
Nociceptin receptor EC50 = 13.0 nM 7.89 Agonist activity at recombinant human nociceptin opioid receptor expressed in CH... 26878436
Nociceptin receptor EC50 = 45.46 nM 7.34 Agonist activity at human NOR expressed in CHO-K1 cells assessed as decrease in ... 38810170
Kappa-type opioid receptor EC50 = 166.02 nM 6.78 Agonist activity at human KOR expressed in CHO-K1 cells assessed as decrease in ... 38810170

Literature References

PubMed DOI Target Context # Activities
38810170 10.1021/acs.jmedchem.4c00333 Mu-type opioid receptor 6
- 10.6019/CHEMBL4495565 SARS-CoV-2 4
38810170 10.1021/acs.jmedchem.4c00333 Kappa-type opioid receptor 4
26878436 10.1021/acs.jmedchem.5b01499 Nociceptin receptor 2
26878436 10.1021/acs.jmedchem.5b01499 Mu-type opioid receptor 2
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
38810170 10.1021/acs.jmedchem.4c00333 Delta-type opioid receptor 2
38810170 10.1021/acs.jmedchem.4c00333 Nociceptin receptor 2
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 1

Data from ChEMBL 36 via Core Engine