SCHEMBL5630376

SCHEMBL5630376

CN(C(=O)Cc1ccc(C(F)(F)F)cc1[N+](=O)[O-])[C@H](CN1CCCC1)c1ccccc1

nearest known ligand 0.75

Predicted protein targets (top 7)

geneUniProtsupporting neighboursconfidence
OPRK1 P41145 20/20 0.75
CYP2D6 P10635 3/20 0.57
CYP3A4 P08684 1/20 0.57
TSHR P16473 1/20 0.57
CYP2C19 P33261 1/20 0.57
OPRM1 P35372 1/20 0.54
OPRD1 P41143 1/20 0.54

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
SCHEMBL5629605 0.88 OPRK1 (0.62) OPRK1CYP2D6OPRM1OPRD1
SCHEMBL5629262 0.86 OPRK1 (1.00) OPRK1CYP2D6CYP3A4TSHRCYP2C19
SCHEMBL8459482 0.86 OPRK1 (1.00) OPRK1CYP2D6CYP3A4TSHRCYP2C19
SCHEMBL5655311 0.85 OPRK1 (0.73) OPRK1CYP2D6CYP3A4TSHRCYP2C19
SCHEMBL5629630 0.83 OPRK1 (0.77) OPRK1CYP2D6CYP3A4TSHRCYP2C19
Hydrochloric Acid SCHEMBL6526278 0.81 OPRK1 (0.66) OPRK1CYP2D6CYP3A4TSHRCYP2C19
SCHEMBL9510585 0.81 OPRK1 (1.00) OPRK1CYP2D6CYP3A4TSHRCYP2C19
SCHEMBL5629426 0.81 OPRK1 (1.00) OPRK1CYP2D6CYP3A4TSHRCYP2C19
SCHEMBL5629946 0.80 OPRK1 (1.00) OPRK1CYP2D6CYP3A4TSHRCYP2C19
SCHEMBL7174447 0.80 MAPT (0.47) OPRK1CYP3A4CYP2C19OPRM1OPRD1

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 23 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-6960612-B2 Kappa agonist compounds, pharmaceutical formulations and method of prevention and treatment of pruritus therewith ADOLOR CORPORATION (US) 2005-11-01 US claimed
US-20040220112-A1 Kappa agonist compounds, pharmaceutical formulations and method of prevention and treatment of pruritus therewith ADOLOR CORPORATION 2004-11-04 US claimed
US-20030236248-A1 Kappa agonist compounds and pharmaceutical formulations thereof KRUSE LAWRENCE I (US) 2003-12-25 US claimed
US-20020042399-A1 Kappa agonist compounds, pharmaceutical formulations and method of prevention and treatment of pruritus therewith ADOLOR CORPORATION 2002-04-11 US claimed
US-6028063-A ADMINISTERING COMPOUND WITH OPIOID ACTIVITY ADOLOR CORPORATION (US) 2000-02-22 US claimed
US-7294647-B2 Kappa agonist compounds and pharmaceutical formulations thereof ADOLOR CORPORATION (US) 2007-11-13 US disclosed
US-6960612-B2 Kappa agonist compounds, pharmaceutical formulations and method of prevention and treatment of pruritus therewith ADOLOR CORPORATION (US) 2005-11-01 US disclosed
US-20050020576-A1 Kappa agonist compounds and pharmaceutical formulations thereof ADOLOR CORPORATION 2005-01-27 US 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-20030236248-A1 Kappa agonist compounds and pharmaceutical formulations thereof KRUSE LAWRENCE I (US) 2003-12-25 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-20020042399-A1 Kappa agonist compounds, pharmaceutical formulations and method of prevention and treatment of pruritus therewith ADOLOR CORPORATION 2002-04-11 US disclosed
US-6303611-B1 FOR THERAPY OF HYPERALGESIS ADOLOR CORPORATION 2001-10-16 US disclosed
US-6239154-B1 ARYLACETAMIDES, AGONISTS AT KAPPA OPIOID RECEPTORS. ADOLOR CORPORATION 2001-05-29 US disclosed
US-6180623-B1 USED AS ANALGESICS AND ANTI-PRURITIC AGENTS ADOLOR CORPORATION 2001-01-30 US disclosed
US-6057323-A PIPERAZINE DERIVATIVES ADOLOR CORPORATION (US) 2000-05-02 US disclosed
US-6054445-A KAPPA OPIOID AGONIST ACTIVITY; ANALGESICS AND ANTI-PRURITIC AGENTS ADOLOR CORPORATION (US) 2000-04-25 US disclosed
US-6028063-A ADMINISTERING COMPOUND WITH OPIOID ACTIVITY ADOLOR CORPORATION (US) 2000-02-22 US disclosed
US-5981513-A ADMINISTERING ANTI-PRUITIC COMPOUNDS TO PATIENTS ADOLOR CORPORATION (US) 1999-11-09 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 (5 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-20030236248-A1 Kappa agonist compounds and pharmaceutical formulations thereof OPRK1, OPRD1, OPRM1 OPRK1 1/4885CYP2D6 946/4885CYP3A4 798/4885
US-20020042399-A1 Kappa agonist compounds, pharmaceutical formulations and method of prevention and treatment of pruritus therewith OPRK1, OPRD1, OPRM1 OPRK1 1/4885CYP2D6 843/4885CYP3A4 695/4885
US-20030144272-A1 Kappa agonist compounds and pharmaceutical formulations thereof OPRK1, OPRD1, OPRM1 OPRK1 1/4885CYP2D6 659/4885CYP3A4 505/4885
US-20040220112-A1 Kappa agonist compounds, pharmaceutical formulations and method of prevention and treatment of pruritus therewith OPRK1, OPRD1, OPRM1 OPRK1 1/4885CYP2D6 886/4885CYP3A4 737/4885
US-20050020576-A1 Kappa agonist compounds and pharmaceutical formulations thereof OPRK1, OPRD1, OPRM1 OPRK1 1/4885CYP2D6 541/4885CYP3A4 304/4885

“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.