SCHEMBL2087707

SCHEMBL2087707

CN1CCN(C2(C#N)CCN(Cc3ccccc3)CC2)CC1

nearest known ligand 0.59

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
OPRM1 P35372 1/20 0.59
MC4R P32245 1/20 0.59
CYP3A4 P08684 2/20 0.48
HSD17B10 Q99714 1/20 0.48
OPRL1 P41146 3/20 0.47
TP53 P04637 2/20 0.47
NPC1 O15118 1/20 0.47
RAB9A P51151 1/20 0.47
SIGMAR1 Q99720 4/20 0.46
CHKA P35790 1/20 0.46
ALDH1A1 P00352 2/20 0.45
CYP2C9 P11712 2/20 0.45
TSHR P16473 2/20 0.45
CYP2C19 P33261 2/20 0.45
CYP1A2 P05177 1/20 0.45
CYP2D6 P10635 1/20 0.45
MEN1 O00255 1/20 0.44
KMT2A Q03164 1/20 0.44
HIF1A Q16665 1/20 0.44

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
SCHEMBL14279621 0.94 MC4R (0.59) OPRM1MC4RCYP3A4HSD17B10TP53
SCHEMBL2335642 0.87 OPRM1 (0.60) OPRM1CYP3A4HSD17B10OPRL1TP53
SCHEMBL22441511 0.87 OPRM1 (0.59) OPRM1MC4RCYP3A4HSD17B10OPRL1
SCHEMBL4031096 0.86 OPRM1 (0.58) OPRM1CYP3A4HSD17B10OPRL1TP53
SCHEMBL14279639 0.84 MC4R (0.50) OPRM1MC4RCYP3A4CHKAALDH1A1
SCHEMBL18458358 0.84 OPRM1 (0.56) OPRM1MC4RCYP3A4HSD17B10OPRL1
SCHEMBL18458327 0.83 SMN1; SMN2 (0.53) OPRM1SIGMAR1
SCHEMBL2086022 0.83 OPRM1 (0.56) OPRM1CYP3A4HSD17B10OPRL1SIGMAR1
SCHEMBL2330456 0.83 OPRM1 (0.56) OPRM1CYP3A4HSD17B10OPRL1TP53
SCHEMBL1206633 0.83 SIGMAR1 (0.59) OPRM1CYP3A4HSD17B10OPRL1SIGMAR1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8541573-B2 Substituted sulfonamide compounds GRUENENTHAL GMBH (DE) 2013-09-24 US disclosed
US-8541573-B2 Substituted sulfonamide compounds GRUENENTHAL GMBH (DE) 2013-09-24 US disclosed
US-7897603-B2 Selected CGRP-antagonists, processes for preparing them and their use as pharmaceutical compositions BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2011-03-01 US disclosed
US-20090298812-A1 Substituted Sulfonamide Compounds GRUENENTHAL GMBH (DE) 2009-12-03 US disclosed
US-20090298812-A1 Substituted Sulfonamide Compounds GRUENENTHAL GMBH (DE) 2009-12-03 US disclosed
US-20090253680-A1 SELECTED CGRP-ANTAGONISTS, PROCESSES FOR PREPARING THEM AND THEIR USE AS PHARMACEUTICAL COMPOSITIONS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2009-10-08 US disclosed
US-7582625-B2 Selected CGRP antagonists, processes for preparing them and their use as pharmaceutical compositions BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2009-09-01 US disclosed
CN-101273021-A Selected CGRP antagonists, methods for the production thereof and their use as medicaments BOEHRINGER INGELHEIM INT (DE) 2008-09-24 CN disclosed
EP-1931647-A2 SELECTED CGRP ANTAGONISTS, METHODS FOR THE PRODUCTION THEREOF AND THEIR USE AS MEDICAMENTS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2008-06-18 EP disclosed
WO-2007036532-A2 SELECTED CGRP ANTAGONISTS, METHODS FOR THE PRODUCTION THEREOF AND THEIR USE AS MEDICAMENTS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2007-04-05 WO disclosed
EP-1770086-A1 Selected CGRP antagonists, process for their preparation as well as their use as medicaments Boehringer Ingelheim Pharma GmbH & Co. KG (DE) 2007-04-04 EP disclosed
US-20070072847-A1 -(4-Hydroxy-3,5-dimethyl-benzyl)-2-[4-(1-methyl-piperidin-4-yl)-piperazin-1-yl]-2-oxo-ethyl 4-(2-oxo-1,2,4,5-tetrahydro-1,3-benzodiazepin-3-yl)-piperidine-1-carboxylate; headaches; non-insulin dependent diabetes; antidiabetic agents; cardiovascular/nervous system disorders; antiinflammatory agents BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2007-03-29 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-20070072847-A1 -(4-Hydroxy-3,5-dimethyl-benzyl)-2-[4-(1-methyl-piperidin-4-yl)-piperazin-1-yl]-2-oxo-ethyl 4-(2-oxo-1,2,4,5-tetrahydro-1,3-benzodiazepin-3-yl)-piperidine-1-carboxylate; headaches; non-insulin dependent diabetes; antidiabetic agents; cardiovascular/nervous system disorders; antiinflammatory agents GPR119, HTR1D, TRPV1 OPRM1 37/4885MC4R 280/4885CYP3A4 664/4885
US-20090253680-A1 SELECTED CGRP-ANTAGONISTS, PROCESSES FOR PREPARING THEM AND THEIR USE AS PHARMACEUTICAL COMPOSITIONS CALCRL, CALCR, BDKRB2 OPRM1 45/4885MC4R 332/4885CYP3A4 1141/4885
US-20090298812-A1 Substituted Sulfonamide Compounds BDKRB1, BDKRB2, TRPV1 OPRM1 180/4885MC4R 1005/4885CYP3A4 1277/4885

“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.