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Compound Detail

CHEMBL409969

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C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)C(C)(C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(N)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL409969
Phase Preclinical
Structure Type BOTH
InChI Key GVIRJSRJRJCCJE-HCYVKCTOSA-N
7
Targets
8
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

1940.2
MW (Da)

Drug Information

Molecule Type Protein
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C83H139FN32O21
MW 1940.23

Activity Summary

EC50 4 meas. best 10.55
Ki 4 meas. best 10.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nociceptin receptor
CHEMBL2014
 EC50 10.55 10.55 0.0 1
Nociceptin receptor
CHEMBL2014
 Ki 10.55 10.55 0.0 1
Nociceptin receptor
CHEMBL3621
 EC50 9.24 9.24 0.6 1
Nociceptin receptor
CHEMBL5492
 EC50 9.17 9.17 0.7 1
Kappa-type opioid receptor
CHEMBL237
 Ki 8.36 8.36 4.4 1
Nociceptin receptor
CHEMBL4503
 EC50 8.34 8.34 4.6 1
Mu-type opioid receptor
CHEMBL233
 Ki 7.13 7.13 74.1 1
Delta-type opioid receptor
CHEMBL236
 Ki 6.37 6.37 426.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Nociceptin receptor EC50 = 0.02818 nM 10.55 Agonist activity at human NOP receptor expressed in CHO cells by [35S]GTPgammaS ... 17490886
Nociceptin receptor Ki = 0.02818 nM 10.55 Displacement of [3H]N/OFQ from human recombinant NOP receptor expressed in CHO c... 17490886
Nociceptin receptor EC50 = 0.5754 nM 9.24 Agonist activity at NOP receptor in Swiss mouse vas deferens by [35S]GTP-gamma-S... 17490886
Nociceptin receptor EC50 = 0.6761 nM 9.17 Agonist activity at NOP receptor in Albino guinea pig ileum assessed as effect o... 17490886
Kappa-type opioid receptor Ki = 4.365 nM 8.36 Displacement of [3H]diprenorphine from human recombinant kappa opioid receptor e... 17490886
Nociceptin receptor EC50 = 4.571 nM 8.34 Agonist activity at NOP receptor in Sprague-Dawley rat vas deferens assessed as ... 17490886
Mu-type opioid receptor Ki = 74.13 nM 7.13 Displacement of [3H]diprenorphine from human recombinant mu opioid receptor expr... 17490886
Delta-type opioid receptor Ki = 426.58 nM 6.37 Displacement of [3H]diprenorphine from human recombinant delta opioid receptor e... 17490886

Literature References

PubMed DOI Target Context # Activities
17490886 10.1016/j.bmc.2007.04.026 Nociceptin receptor 13
17490886 10.1016/j.bmc.2007.04.026 Mu-type opioid receptor 1
17490886 10.1016/j.bmc.2007.04.026 Delta-type opioid receptor 1
17490886 10.1016/j.bmc.2007.04.026 Kappa-type opioid receptor 1

Data from ChEMBL 36 via Core Engine