SCHEMBL517588

SCHEMBL517588

CN(C)C1(c2ccsc2)CCC2(CC1)OCCO2

nearest known ligand 0.39

Predicted protein targets (top 8)

geneUniProtsupporting neighboursconfidence
OPRM1 P35372 14/20 0.39
OPRL1 P41146 14/20 0.39
OPRK1 P41145 5/20 0.39
SLC6A4 P31645 2/20 0.37
SLC6A3 Q01959 2/20 0.37
CRHR1 P34998 1/20 0.31
OPRD1 P41143 1/20 0.30
OGFRL1 Q5TC84 1/20 0.30

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
SCHEMBL4765099 0.76 SLC6A4 (0.36) OPRM1OPRL1OPRK1SLC6A4SLC6A3
SCHEMBL2202322 0.76 OPRL1 (0.70) OPRM1OPRL1OPRK1
Hydrochloric Acid SCHEMBL517855 0.75 OPRL1 (0.68) OPRM1OPRL1OPRK1
SCHEMBL4762122 0.74 OPRM1 (0.30) OPRM1
SCHEMBL517934 0.73 KCNA3 (0.40) OPRM1OPRL1OPRK1SLC6A4
SCHEMBL4016639 0.73 SLC6A4 (0.48) OPRM1OPRL1OPRK1SLC6A4SLC6A3
SCHEMBL14534173 0.73 OPRM1 (0.37) OPRM1OPRL1OPRK1
SCHEMBL26627224 0.73 MAOA (0.41) SLC6A4SLC6A3
Hydrochloric Acid SCHEMBL517996 0.72 OPRM1 (0.46) OPRM1OPRL1OPRK1SLC6A4SLC6A3
SCHEMBL4768434 0.72 AKR1C1 (0.38)

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2740476-B1 Cis-tetrahydro-spiro(cyclohexan-1,1'-pyrido[3,4-b]indol)-4-amine derivatives GRUENENTHAL GMBH (DE) 2018-12-05 EP disclosed
US-20170313703-A1 Cis-tetrahydro-spiro(cyclohexane-1,1?-pyrido[3,4-b]indole)-4-amine Compounds GRUENENTHAL GMBH (DE) 2017-11-02 US disclosed
US-20160159787-A1 Cis-tetrahydro-spiro(cyclohexane-1, 1' -pyrido[3,4-b]indole)-4-amine Compounds GRUENENTHAL GMBH (DE) 2016-06-09 US disclosed
EP-2598503-B1 CIS-TETRAHYDRO-SPIRO(CYCLOHEXAN-1,1'-PYRIDO[3,4-B]INDOL)-4-AMINE DERIVATIVES GRUENENTHAL GMBH (DE) 2014-03-26 EP disclosed
EP-2598503-A1 CIS-TETRAHYDROSPIRO(CYCLOHEXANE-1,1'-PYRIDO[3,4-B]INDOL)-4-AMINE DERIVATIVES Grünenthal GmbH (DE) 2013-06-05 EP disclosed
US-20120029006-A1 Cis-tetrahydro-spiro(cyclohexane-1,1'-pyrido[3,4-b]indole)-4-amine Compounds GRUENENTHAL GMBH (DE) 2012-02-02 US disclosed
WO-2012013343-A1 CIS-TETRAHYDROSPIRO(CYCLOHEXANE-1,1'-PYRIDO[3,4-B]INDOL)-4-AMINE DERIVATIVES Grünenthal GmbH (DE) 2012-02-02 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 (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-20170313703-A1 Cis-tetrahydro-spiro(cyclohexane-1,1?-pyrido[3,4-b]indole)-4-amine Compounds OPRL1, OPRK1, OPRM1 OPRM1 3/4885OPRL1 1/4885OPRK1 2/4885
US-20160159787-A1 Cis-tetrahydro-spiro(cyclohexane-1, 1' -pyrido[3,4-b]indole)-4-amine Compounds OPRL1, OPRK1, OPRM1 OPRM1 3/4885OPRL1 1/4885OPRK1 2/4885
US-20120029006-A1 Cis-tetrahydro-spiro(cyclohexane-1,1'-pyrido[3,4-b]indole)-4-amine Compounds OPRL1, OPRK1, OPRM1 OPRM1 3/4885OPRL1 1/4885OPRK1 2/4885

“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.