SCHEMBL6479796

SCHEMBL6479796

COc1cccc([C@@H](CN2CCCC2)N(C)C(=O)Cc2ccccc2[N+](=O)[O-])c1

nearest known ligand 0.78

Predicted protein targets (top 10)

geneUniProtsupporting neighboursconfidence
OPRK1 P41145 17/20 0.78
CYP2D6 P10635 4/20 0.55
SIGMAR1 Q99720 1/20 0.53
OPRD1 P41143 5/20 0.53
OPRM1 P35372 4/20 0.53
CYP3A4 P08684 2/20 0.52
TSHR P16473 2/20 0.52
CYP2C19 P33261 1/20 0.52
CYP1A2 P05177 1/20 0.51
THPO P40225 1/20 0.51

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
SCHEMBL7985237 1.00 OPRK1 (0.78) OPRK1CYP2D6SIGMAR1OPRD1OPRM1
SCHEMBL6479790 1.00 OPRK1 (0.78) OPRK1CYP2D6SIGMAR1OPRD1OPRM1
SCHEMBL5630305 0.88 OPRK1 (0.82) OPRK1CYP2D6SIGMAR1OPRD1OPRM1
SCHEMBL5629262 0.88 OPRK1 (1.00) OPRK1CYP2D6SIGMAR1OPRD1OPRM1
SCHEMBL8459482 0.88 OPRK1 (1.00) OPRK1CYP2D6SIGMAR1OPRD1OPRM1
SCHEMBL6480069 0.85 OPRK1 (0.76) OPRK1CYP2D6OPRD1OPRM1CYP3A4
SCHEMBL7722061 0.85 OPRK1 (0.76) OPRK1CYP2D6OPRD1OPRM1CYP3A4
SCHEMBL6479482 0.85 OPRK1 (0.76) OPRK1CYP2D6OPRD1OPRM1CYP3A4
SCHEMBL10434997 0.83 OPRK1 (0.86) OPRK1CYP2D6SIGMAR1OPRD1OPRM1
SCHEMBL10434613 0.83 OPRK1 (0.82) OPRK1CYP2D6SIGMAR1OPRD1OPRM1

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 15 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 disclosed
EP-1112252-A4 KAPPA AGONIST COMPOUNDS AND PHARMACEUTICAL FORMULATIONS THEREOF ADOLOR CORP (US) 2004-07-14 EP disclosed
US-6750216-B2 HETEROCYCLIC AMINES SUCH AS 2-(2-(N-METHYLSULFAMOYL)-4-METHOXY -PHENYL)-N-METHYL-N-((1S)-1-PHENYL-2-((1-PYRROLIDINYL)ETHYL)) ACETAMIDE, ADMINISTERED AS ANALGESICS ADOLOR CORPORATION 2004-06-15 US disclosed
US-20030144272-A1 Kappa agonist compounds and pharmaceutical formulations thereof ADOLOR CORPORATION 2003-07-31 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-20020103164-A1 Kappa agonist compounds, pharmaceutical formulations and method of prevention and treatment of pruritus therewith ADOLOR CORPORATION 2002-08-01 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-6303611-B1 FOR THERAPY OF HYPERALGESIS ADOLOR CORPORATION 2001-10-16 US disclosed
EP-1112252-A1 KAPPA AGONIST COMPOUNDS AND PHARMACEUTICAL FORMULATIONS THEREOF Adolor Corporation (US) 2001-07-04 EP 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
WO-2000014065-A1 KAPPA AGONIST COMPOUNDS AND PHARMACEUTICAL FORMULATIONS THEREOF ADOLOR CORPORATION (US) 2000-03-16 WO 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 (4 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 1/4885CYP2D6 1292/4885SIGMAR1 19/4885
US-20030144272-A1 Kappa agonist compounds and pharmaceutical formulations thereof OPRK1, OPRD1, OPRM1 OPRK1 1/4885CYP2D6 659/4885SIGMAR1 5/4885
US-20050020576-A1 Kappa agonist compounds and pharmaceutical formulations thereof OPRK1, OPRD1, OPRM1 OPRK1 1/4885CYP2D6 541/4885SIGMAR1 5/4885
US-20020013296-A1 Kappa agonist compounds, pharmaceutical formulations and method of prevention and treatment of pruritus therewith OPRK1, OPRD1, HRH4 OPRK1 1/4885CYP2D6 1292/4885SIGMAR1 19/4885

“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.