SCHEMBL6487844

SCHEMBL6487844

C[C@@H]1[C@H](CN2CCCC2)N(C(=O)Cc2ccccc2[N+](=O)[O-])CCN1C(=O)O

nearest known ligand 0.49

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
SIGMAR1 Q99720 4/20 0.49
OPRK1 P41145 2/20 0.48
RAB9A P51151 1/20 0.47
UTS2R Q9UKP6 2/20 0.45
ALDH1A1 P00352 2/20 0.43
ACHE P22303 1/20 0.43
KDM4E B2RXH2 1/20 0.43
LMNA P02545 1/20 0.43
TDP1 Q9NUW8 1/20 0.43
KMT2A Q03164 2/20 0.42
MEN1 O00255 1/20 0.42
L3MBTL1 Q9Y468 2/20 0.42

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
SCHEMBL6619026 1.00 SIGMAR1 (0.49) SIGMAR1OPRK1RAB9AUTS2RALDH1A1
SCHEMBL8187086 0.84 MAPT (0.42) RAB9AUTS2RALDH1A1LMNAKMT2A
SCHEMBL6480095 0.83 UTS2R (0.48) OPRK1UTS2R
Hydrochloric Acid SCHEMBL8668980 0.82 RAB9A (0.47) SIGMAR1OPRK1RAB9AALDH1A1ACHE
Hydrochloric Acid SCHEMBL5629607 0.82 OPRK1 (0.48) SIGMAR1OPRK1RAB9AUTS2RALDH1A1
Hydrochloric Acid SCHEMBL6358404 0.82 OPRK1 (0.48) SIGMAR1OPRK1RAB9AUTS2RALDH1A1
Hydrochloric Acid SCHEMBL5629634 0.79 OPRK1 (0.52) SIGMAR1OPRK1RAB9AALDH1A1KMT2A
Hydrochloric Acid SCHEMBL5629641 0.79 OPRK1 (0.52) SIGMAR1OPRK1RAB9AALDH1A1KMT2A
Hydrochloric Acid SCHEMBL8096349 0.77 UTS2R (0.54) SIGMAR1RAB9AUTS2RALDH1A1KDM4E
Hydrochloric Acid SCHEMBL5631322 0.75 OPRK1 (0.49) SIGMAR1OPRK1RAB9AALDH1A1KDM4E

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 9 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
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-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-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 SIGMAR1 19/4885OPRK1 1/4885RAB9A 1572/4885
US-20030144272-A1 Kappa agonist compounds and pharmaceutical formulations thereof OPRK1, OPRD1, OPRM1 SIGMAR1 5/4885OPRK1 1/4885RAB9A 1518/4885
US-20050020576-A1 Kappa agonist compounds and pharmaceutical formulations thereof OPRK1, OPRD1, OPRM1 SIGMAR1 5/4885OPRK1 1/4885RAB9A 1595/4885

“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.