SCHEMBL6478803

SCHEMBL6478803

CN(C(=O)C(OS(C)(=O)=O)c1ccc(Cl)c(S(N)(=O)=O)c1)C(CN1CCCC1)c1ccccc1

nearest known ligand 0.52

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
OPRK1 P41145 18/20 0.52
UTS2R Q9UKP6 5/20 0.52
OPRM1 P35372 4/20 0.52
OPRD1 P41143 4/20 0.52
CYP3A4 P08684 4/20 0.52
CYP2D6 P10635 4/20 0.52
TSHR P16473 2/20 0.52
CYP2C19 P33261 2/20 0.52
ALDH1A1 P00352 1/20 0.52
TP53 P04637 1/20 0.52
CYP1A2 P05177 1/20 0.52
CYP2C9 P11712 1/20 0.52
MAPK1 P28482 1/20 0.52
SMN1; SMN2 Q16637 1/20 0.52

Click a target to see other patent compounds predicted against it — the reverse direction, in place.

Similar compounds — the chemically nearest patent molecules

Nearest neighbours by Morgan-fingerprint cosine across the patent-compound collection, with each neighbour's top predicted target and the predicted targets it shares with this molecule.

Compoundsimilaritytop predictedshared targets
SCHEMBL6486775 0.89 OPRK1 (0.51) OPRK1OPRM1OPRD1CYP2D6
SCHEMBL6478796 0.80 OPRK1 (0.73) OPRK1UTS2ROPRM1OPRD1CYP3A4
SCHEMBL16379826 0.73 OPRK1 (0.68) OPRK1OPRM1OPRD1CYP3A4CYP2D6
SCHEMBL6480860 0.72 OPRK1 (0.56) OPRK1OPRM1OPRD1CYP2D6
SCHEMBL8719812 0.71 OPRK1 (0.61) OPRK1UTS2ROPRM1OPRD1CYP3A4
SCHEMBL8722006 0.71 OPRK1 (0.61) OPRK1UTS2ROPRM1OPRD1CYP3A4
SCHEMBL6486771 0.71 OPRK1 (0.68) OPRK1UTS2ROPRM1OPRD1CYP3A4
SCHEMBL17776378 0.71 OPRK1 (0.70) OPRK1OPRM1OPRD1CYP3A4CYP2D6
SCHEMBL5629611 0.71 OPRK1 (0.70) OPRK1OPRM1OPRD1CYP3A4CYP2D6
Hydrochloric Acid SCHEMBL8007624 0.70 OPRK1 (0.68) OPRK1OPRM1OPRD1CYP3A4CYP2D6

Similarity is cosine over the 2,048-bit Morgan fingerprint (≈ Tanimoto). Identical fingerprints score 1.00.

Patent provenance — the patents this molecule appears in, and who filed them

Claimed or disclosed in 12 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20050020576-A1 Kappa agonist compounds and pharmaceutical formulations thereof ADOLOR CORPORATION 2005-01-27 US claimed
US-20020103164-A1 Kappa agonist compounds, pharmaceutical formulations and method of prevention and treatment of pruritus therewith ADOLOR CORPORATION 2002-08-01 US claimed
US-20020013296-A1 Kappa agonist compounds, pharmaceutical formulations and method of prevention and treatment of pruritus therewith ADOLOR CORPORATION 2002-01-31 US claimed
US-6239154-B1 ARYLACETAMIDES, AGONISTS AT KAPPA OPIOID RECEPTORS. ADOLOR CORPORATION 2001-05-29 US claimed
US-20050020576-A1 Kappa agonist compounds and pharmaceutical formulations thereof ADOLOR CORPORATION 2005-01-27 US disclosed
US-6492351-B1 Kappa agonist compounds, pharmaceutical formulations and method of prevention and treatment of pruritus therewith ADOLOR CORPORATION 2002-12-10 US disclosed
US-6486165-B2 TREATING WITH AGONISTS AT KAPPA OPIOID RECEPTORS SUCH AS METHYL-4-(2-GLYCYL-4-(TRIFLUOROMETHYLPHENYL)ACETYL)-3-(R,S)-((1 -PYRROLIDINYL)-METHYL)-1-PIPERAZINECARBOXYLATE ADOLOR CORPORATION 2002-11-26 US disclosed
US-6476063-B2 DEVOID OF CENTRAL NERVOUS SYSTEM EFFECTS; TOPICAL AND SYSTEMIC ADMINISTRATION; ANTIPRURITIC AGEENTS; ANALGESICS 1-ARYLMETHYLCARBONYL-2-PYRROLIDIN-1-YL-PIPERAZINES ADOLOR CORPORATION 2002-11-05 US disclosed
US-6391910-B1 OPIOID ANTAGONIST; ANALGESIC ADOLOR CORPORATION 2002-05-21 US disclosed
US-20020013296-A1 Kappa agonist compounds, pharmaceutical formulations and method of prevention and treatment of pruritus therewith ADOLOR CORPORATION 2002-01-31 US disclosed
US-6239154-B1 ARYLACETAMIDES, AGONISTS AT KAPPA OPIOID RECEPTORS. ADOLOR CORPORATION 2001-05-29 US disclosed
US-6054445-A KAPPA OPIOID AGONIST ACTIVITY; ANALGESICS AND ANTI-PRURITIC AGENTS ADOLOR CORPORATION (US) 2000-04-25 US disclosed

Patent text — is the patent's own abstract consistent with the prediction?

For each of this compound's patents that has machine-readable text (3 of them — usually the abstract, not the full specification), we ask MedCPT which protein the text reads most about, and where the chemistry-predicted target lands among 4885 human targets. A high rank means the patent's own wording is consistent with the prediction — a weak, independent signal, not proof of activity.

PatentTitleText reads most aboutPredicted target · text-rank
US-20020103164-A1 Kappa agonist compounds, pharmaceutical formulations and method of prevention and treatment of pruritus therewith OPRK1, OPRD1, HRH4 OPRK1 1/4885UTS2R 206/4885OPRM1 8/4885
US-20050020576-A1 Kappa agonist compounds and pharmaceutical formulations thereof OPRK1, OPRD1, OPRM1 OPRK1 1/4885UTS2R 491/4885OPRM1 3/4885
US-20020013296-A1 Kappa agonist compounds, pharmaceutical formulations and method of prevention and treatment of pruritus therewith OPRK1, OPRD1, HRH4 OPRK1 1/4885UTS2R 206/4885OPRM1 8/4885

“Text reads most about” is the patent abstract's nearest protein in MedCPT space (background-debiased). Only ~1.4% of patents have machine-readable text, so most compounds won't have this panel.