SCHEMBL5166695

SCHEMBL5166695

CN(C)C1(c2ccccc2)CCC(NCc2ccc3c(c2)OCO3)CC1

nearest known ligand 0.67

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
OPRM1 P35372 11/20 0.67
OPRL1 P41146 11/20 0.67
KDM1A O60341 2/20 0.53
MAOA P21397 2/20 0.53
MAOB P27338 2/20 0.53
CYP3A4 P08684 1/20 0.53
CYP2D6 P10635 1/20 0.53
CYP2C19 P33261 1/20 0.53
HTT P42858 1/20 0.53
MEN1 O00255 2/20 0.46
KMT2A Q03164 2/20 0.46
ALDH1A1 P00352 1/20 0.44
HPGD P15428 1/20 0.44
RAB9A P51151 1/20 0.44
KDM4E B2RXH2 1/20 0.43
TSHR P16473 1/20 0.43
MAPK1 P28482 1/20 0.43
POLB P06746 1/20 0.43

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 SCHEMBL5165668 0.99 OPRM1 (0.68) OPRM1OPRL1KDM1AMAOAMAOB
SCHEMBL5165953 0.81 OPRL1 (1.00) OPRM1OPRL1
Hydrochloric Acid SCHEMBL5166842 0.80 OPRL1 (1.00) OPRM1OPRL1MEN1KMT2ARAB9A
SCHEMBL108056 0.78 CYP3A4 (0.64) KDM1AMAOAMAOBCYP3A4CYP2D6
SCHEMBL2472951 0.78 CYP3A4 (0.64) KDM1AMAOAMAOBCYP3A4CYP2D6
SCHEMBL22089845 0.78 OPRL1 (0.82) OPRM1OPRL1
SCHEMBL31629954 0.78 CYP3A4 (0.58) KDM1AMAOAMAOBCYP3A4CYP2D6
SCHEMBL22101923 0.78 OPRL1 (0.76) OPRM1OPRL1
SCHEMBL22090063 0.78 OPRL1 (0.76) OPRM1OPRL1
SCHEMBL11684898 0.75 MEN1 (0.65) KDM1AMAOAMAOBCYP3A4CYP2D6

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
EP-1392641-B1 SUBSTITUTED CYCLOHEXANE-1,4-DIAMINE DERIVATIVES GRUENENTHAL GMBH (DE) 2007-04-11 EP claimed
US-7276518-B2 Substituted cyclohexane-1,4-diamine compounds GRUENENTHAL GMBH (DE) 2007-10-02 US disclosed
EP-1392641-B1 SUBSTITUTED CYCLOHEXANE-1,4-DIAMINE DERIVATIVES GRUENENTHAL GMBH (DE) 2007-04-11 EP disclosed
US-20040229872-A1 Substituted cyclohexane-1,4-diamine compounds with anti-diarrhea and peripheral analgesic activity GRUENENTHAL GMBH (DE) 2004-11-18 US disclosed
US-20040162287-A1 Substituted cyclohexane-1,4-diamine compounds GRUENENTHAL GMBH (DE) 2004-08-19 US disclosed
EP-1392641-A1 SUBSTITUTED CYCLOHEXANE-1,4-DIAMINE DERIVATIVES Grünenthal GmbH (DE) 2004-03-03 EP disclosed
EP-1385493-A1 SUBSTITUTED CYCLOHEXAN-1,4-DIAMINE DERIVATIVES WITH CONSTIPATING AND PERIPHERAL ANALGESIC PROPERTIES Grünenthal GmbH (DE) 2004-02-04 EP disclosed
WO-2002089783-A1 SUBSTITUTED CYCLOHEXAN-1,4-DIAMINE DERIVATIVES WITH CONSTIPATING AND PERIPHERAL ANALGESIC PROPERTIES Grünenthal GmbH (DE) 2002-11-14 WO disclosed
WO-2002090317-A1 SUBSTITUTED CYCLOHEXANE-1,4-DIAMINE DERIVATIVES Grünenthal GmbH (DE) 2002-11-14 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 (2 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-20040162287-A1 Substituted cyclohexane-1,4-diamine compounds DPYD, DDC, QDPR OPRM1 459/4885OPRL1 1102/4885KDM1A 1620/4885
US-20040229872-A1 Substituted cyclohexane-1,4-diamine compounds with anti-diarrhea and peripheral analgesic activity ARG1, CD2, PDCD1 OPRM1 250/4885OPRL1 41/4885KDM1A 1852/4885

“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.