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Compound Detail

CHEMBL611406

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CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@H](CN1CCCC1)c1cccc(NC(=O)CNC(=O)CCC(=O)NCC(=O)Nc2cccc3c4c([nH]c23)[C@@H]2Oc3c(O)ccc5c3[C@@]23CCN(CC2CC2)[C@H](C5)[C@]3(O)C4)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL611406
Phase Preclinical
Structure Type MOL
InChI Key ODTQSONTNVXITJ-QDTLNRBWSA-N
1
Targets
8
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

1032.0
MW (Da)

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C55H60Cl2N8O8
MW 1032.04

Activity Summary

Ki 8 meas. best 9.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Opioid receptors; delta & kappa
CHEMBL2095151
 Ki 9.37 8.7313 0.4 8

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Opioid receptors; delta & kappa Ki = 0.43 nM 9.37 Inhibition of [3H]deltorphin II binding to delta and kappa opioid receptors expr... 15771416
Opioid receptors; delta & kappa Ki = 1.23 nM 8.91 Inhibition of [3H]deltorphin II binding to delta and kappa opioid receptors coex... 15771416
Opioid receptors; delta & kappa Ki = 1.66 nM 8.78 Inhibition of [3H]U-69593 binding to delta and kappa opioid receptors coexpresse... 15771416
Opioid receptors; delta & kappa Ki = 1.9 nM 8.72 Inhibition of [3H]U-69593 binding to delta and kappa opioid receptors expressed ... 15771416
Opioid receptors; delta & kappa Ki = 2.02 nM 8.7 Inhibition of [3H]U-69593 binding to delta and kappa opioid receptors expressed ... 15771416
Opioid receptors; delta & kappa Ki = 2.75 nM 8.56 Inhibition of [3H]U-69593 binding to delta and kappa opioid receptors expressed ... 15771416
Opioid receptors; delta & kappa Ki = 3.79 nM 8.42 Inhibition of [3H]-U-69,593 binding to delta and kappa opioid receptors co-expre... 15771416
Opioid receptors; delta & kappa Ki = 4.06 nM 8.39 Inhibition of [3H]-U-69,593 binding to delta and kappa opioid receptors co-expre... 15771416

Literature References

PubMed DOI Target Context # Activities
15771416 10.1021/jm034234f Opioid receptors; delta & kappa 8
15771416 10.1021/jm034234f Mus musculus 4

Data from ChEMBL 36 via Core Engine