SCHEMBL698953

SCHEMBL698953

COc1cccc(CC(=O)N2CCc3c([nH]c4ccccc34)C23CCC(C(c2ccccc2)N(C)C)CC3)c1

nearest known ligand 0.44

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
OPRM1 P35372 3/20 0.44
OGFRL1 Q5TC84 2/20 0.44
CCR5 P51681 1/20 0.41
ATM Q13315 1/20 0.40
ABCB1 P08183 2/20 0.39
ABCG2 Q9UNQ0 2/20 0.39
OPRL1 P41146 1/20 0.38
CFTR P13569 2/20 0.38
CDK4 P11802 2/20 0.38
CCND1 P24385 2/20 0.38
KMT2A Q03164 1/20 0.38
SIGMAR1 Q99720 1/20 0.38
CHRM4 P08173 1/20 0.37
DRD2 P14416 1/20 0.37
HTR7 P34969 1/20 0.37
LMNA P02545 1/20 0.37
MAPT P10636 1/20 0.37
CDK8 P49336 1/20 0.37
NTRK3 Q16288 1/20 0.37
MET P08581 1/20 0.37

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
SCHEMBL699468 0.94 OPRM1 (0.41) OPRM1OGFRL1CCR5ATMABCB1
SCHEMBL699904 0.94 OPRM1 (0.41) OPRM1OGFRL1CCR5ATMABCB1
SCHEMBL699664 0.90 OPRM1 (0.44) OPRM1OGFRL1CCR5ABCB1ABCG2
SCHEMBL700967 0.86 OPRM1 (0.47) OPRM1OGFRL1CCR5ABCB1ABCG2
SCHEMBL699890 0.85 OPRM1 (0.50) OPRM1OGFRL1OPRL1KMT2A
SCHEMBL699540 0.85 OPRM1 (0.41) OPRM1OGFRL1CCR5ABCB1ABCG2
SCHEMBL700665 0.84 OPRM1 (0.41) OPRM1OGFRL1CCR5ABCB1ABCG2
SCHEMBL699520 0.84 OPRM1 (0.41) OPRM1OGFRL1CCR5ABCB1ABCG2
SCHEMBL698945 0.84 OPRM1 (0.52) OPRM1OGFRL1OPRL1KMT2A
SCHEMBL698670 0.84 OPRM1 (0.42) OPRM1OGFRL1ATMABCG2OPRL1

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 10 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8124788-B2 Spirocyclic cyclohexane compounds with analgesic activity GRUENENTHAL GMBH (DE) 2012-02-28 US claimed
EP-2010531-B1 SPIROCYCLIC CYCLOHEXANE DERIVATIVES WITH ANALGESIC PROPERTIES GRUENENTHAL GMBH (DE) 2011-08-17 EP claimed
US-20090111842-A1 SPIROCYCLIC CYCLOHEXANE COMPOUNDS WITH ANALGESIC ACTIVITY GRUENENTHAL GMBH (DE) 2009-04-30 US claimed
EP-2010531-A1 SPIROCYCLIC CYCLOHEXANE DERIVATIVE WITH ANALGESIC PROPERTIES Grünenthal GmbH (DE) 2009-01-07 EP claimed
WO-2007124903-A1 SPIROCYCLIC CYCLOHEXANE DERIVATIVE WITH ANALGESIC PROPERTIES Grünenthal GmbH (DE) 2007-11-08 WO claimed
US-8124788-B2 Spirocyclic cyclohexane compounds with analgesic activity GRUENENTHAL GMBH (DE) 2012-02-28 US disclosed
EP-2010531-B1 SPIROCYCLIC CYCLOHEXANE DERIVATIVES WITH ANALGESIC PROPERTIES GRUENENTHAL GMBH (DE) 2011-08-17 EP disclosed
US-20090111842-A1 SPIROCYCLIC CYCLOHEXANE COMPOUNDS WITH ANALGESIC ACTIVITY GRUENENTHAL GMBH (DE) 2009-04-30 US disclosed
EP-2010531-A1 SPIROCYCLIC CYCLOHEXANE DERIVATIVE WITH ANALGESIC PROPERTIES Grünenthal GmbH (DE) 2009-01-07 EP disclosed
WO-2007124903-A1 SPIROCYCLIC CYCLOHEXANE DERIVATIVE WITH ANALGESIC PROPERTIES Grünenthal GmbH (DE) 2007-11-08 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 (1 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-20090111842-A1 SPIROCYCLIC CYCLOHEXANE COMPOUNDS WITH ANALGESIC ACTIVITY OPRK1, OPRL1, OPRD1 OPRM1 9/4885OGFRL1 163/4885CCR5 593/4885

“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.