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Compound Detail

CHEMBL2372052

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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)[C@H](CN)NC(=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 CHEMBL2372052
Phase Preclinical
Structure Type BOTH
InChI Key QHICZDNNQPJVJF-OMHJNMDRSA-N
7
Targets
8
Activities
3
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

1969.3
MW (Da)

Drug Information

Molecule Type Protein
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C84H142FN33O21
MW 1969.27

Activity Summary

Ki 4 meas. best 10.26
Kd 3 meas. best 9.5
EC50 1 meas. best 9.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nociceptin receptor
CHEMBL2014
 Ki 10.26 10.26 0.1 1
Nociceptin receptor
CHEMBL2014
 EC50 9.72 9.72 0.2 1
Nociceptin receptor
CHEMBL5492
 Kd 9.5 9.5 0.3 1
Nociceptin receptor
CHEMBL4503
 Kd 9.22 9.22 0.6 1
Nociceptin receptor
CHEMBL3621
 Kd 9.1 9.1 0.8 1
Kappa-type opioid receptor
CHEMBL237
 Ki 7.55 7.55 28.2 1
Mu-type opioid receptor
CHEMBL233
 Ki 6.45 6.45 354.8 1
Delta-type opioid receptor
CHEMBL236
 Ki 5.69 5.69 2041.7 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Nociceptin receptor Ki = 0.05495 nM 10.26 Displacement of [3H]N/OFQ from human recombinant NOP receptor expressed in CHO c... 17490886
Nociceptin receptor EC50 = 0.1905 nM 9.72 Agonist activity at human NOP receptor expressed in CHO cells by [35S]GTPgammaS ... 17490886
Nociceptin receptor Kd = 0.3162 nM 9.5 Antagonist activity at NOP receptor in Albino guinea pig ileum assessed as effec... 17490886
Nociceptin receptor Kd = 0.6026 nM 9.22 Antagonist activity at NOP receptor in Sprague-Dawley rat vas deferens assessed ... 17490886
Nociceptin receptor Kd = 0.7943 nM 9.1 Antagonist activity at NOP receptor in Swiss mouse vas deferens by [35S]GTP-gamm... 17490886
Kappa-type opioid receptor Ki = 28.18 nM 7.55 Displacement of [3H]diprenorphine from human recombinant kappa opioid receptor e... 17490886
Mu-type opioid receptor Ki = 354.81 nM 6.45 Displacement of [3H]diprenorphine from human recombinant mu opioid receptor expr... 17490886
Delta-type opioid receptor Ki = 2041.74 nM 5.69 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 7
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