SCHEMBL735081

SCHEMBL735081

CCCCC1(N(C)C)CCC(c2c[nH]c3ncccc23)CC1

nearest known ligand 0.48

Predicted protein targets (top 7)

geneUniProtsupporting neighboursconfidence
OPRL1 P41146 6/20 0.48
OPRM1 P35372 6/20 0.48
OPRK1 P41145 3/20 0.48
SLC6A4 P31645 1/20 0.48
BCHE P06276 1/20 0.43
HSD11B1 P28845 8/20 0.42
CTSS P25774 2/20 0.39

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
Hydrochloric Acid SCHEMBL735157 0.99 OPRL1 (0.47) OPRL1OPRM1OPRK1SLC6A4BCHE
SCHEMBL735185 0.82 OPRM1 (0.50) OPRL1OPRM1OPRK1SLC6A4HSD11B1
Hydrochloric Acid SCHEMBL733924 0.81 OPRM1 (0.49) OPRL1OPRM1OPRK1SLC6A4HSD11B1
SCHEMBL3407415 0.79 BCHE (0.47) OPRL1OPRM1SLC6A4BCHE
SCHEMBL16719380 0.76 OPRL1 (0.64) OPRL1OPRM1OPRK1SLC6A4HSD11B1
SCHEMBL733177 0.76 HSD11B1 (0.54) OPRL1OPRM1OPRK1SLC6A4HSD11B1
SCHEMBL3256968 0.75 OPRL1 (0.65) OPRL1OPRM1OPRK1SLC6A4HSD11B1
SCHEMBL27759578 0.74 SLC6A4 (0.54) OPRL1OPRM1OPRK1SLC6A4HSD11B1
SCHEMBL14529505 0.74 OPRL1 (0.64) OPRL1OPRM1OPRK1SLC6A4HSD11B1
Hydrochloric Acid SCHEMBL27759530 0.73 SLC6A4 (0.53) OPRL1OPRM1OPRK1SLC6A4HSD11B1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2044016-B1 4-HETEROARYL-SUBSTITUTED 1-AMINOCYCLOHEXANE-1-AND CYCLOHEXENE-1-DERIVATIVES HAVING EFFECTS ON THE OPIOD RECEPTOR SYSTEM GRUENENTHAL GMBH (DE) 2012-12-05 EP claimed
EP-2044016-A2 4-HETEROARYL-SUBSTITUTED 1-AMINOCYCLOHEXANE-1-AND CYCLOHEXENE-1-DERIVATIVES HAVING EFFECTS ON THE OPIOD RECEPTOR SYSTEM Grünenthal GmbH (DE) 2009-04-08 EP claimed
WO-2008009415-A2 4-HETEROARYL-SUBSTITUTED 1-AMINOCYCLOHEXANE-1- AND CYCLOHEXENE-1-DERIVATIVES HAVING EFFECTS ON THE OPIOD RECEPTOR SYSTEM Grünenthal GmbH (DE) 2008-01-24 WO claimed
EP-2044016-B1 4-HETEROARYL-SUBSTITUTED 1-AMINOCYCLOHEXANE-1-AND CYCLOHEXENE-1-DERIVATIVES HAVING EFFECTS ON THE OPIOD RECEPTOR SYSTEM GRUENENTHAL GMBH (DE) 2012-12-05 EP disclosed
US-8138187-B2 Substituted heteroaryl derivatives GRUENENTHAL GMBH (DE) 2012-03-20 US disclosed
US-20100009986-A1 SUBSTITUTED HETEROARYL DERIVATIVES GRUNENTHAL GMBH (DE) 2010-01-14 US disclosed
EP-2044016-A2 4-HETEROARYL-SUBSTITUTED 1-AMINOCYCLOHEXANE-1-AND CYCLOHEXENE-1-DERIVATIVES HAVING EFFECTS ON THE OPIOD RECEPTOR SYSTEM Grünenthal GmbH (DE) 2009-04-08 EP disclosed
WO-2008009415-A2 4-HETEROARYL-SUBSTITUTED 1-AMINOCYCLOHEXANE-1- AND CYCLOHEXENE-1-DERIVATIVES HAVING EFFECTS ON THE OPIOD RECEPTOR SYSTEM Grünenthal GmbH (DE) 2008-01-24 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-20100009986-A1 SUBSTITUTED HETEROARYL DERIVATIVES CYP3A43, HMGCR, ABCG2 OPRL1 1562/4885OPRM1 1029/4885OPRK1 532/4885

“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.