SCHEMBL4806532

SCHEMBL4806532

CN(C)CCCCCCO[C@H]1CC[C@H](N(Cc2ccccc2)C(=O)OCc2ccccc2)CC1

nearest known ligand 0.42

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
SIGMAR1 Q99720 4/20 0.42
TMEM97 Q5BJF2 3/20 0.42
LSS P48449 1/20 0.41
PTGDR2 Q9Y5Y4 3/20 0.40
HTR2A P28223 3/20 0.39
CHRM2 P08172 1/20 0.39
CHRM4 P08173 1/20 0.39
CHRM1 P11229 1/20 0.39
CHRM3 P20309 1/20 0.39
L3MBTL1 Q9Y468 1/20 0.39
OPRM1 P35372 1/20 0.38
CCR5 P51681 3/20 0.38
KDM4E B2RXH2 1/20 0.38

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
SCHEMBL4806529 1.00 SIGMAR1 (0.42) SIGMAR1TMEM97LSSPTGDR2HTR2A
SCHEMBL4809052 0.92 CCR5 (0.46) SIGMAR1TMEM97LSSL3MBTL1CCR5
SCHEMBL4809055 0.92 CCR5 (0.46) SIGMAR1TMEM97LSSL3MBTL1CCR5
SCHEMBL4806095 0.90 HTR2A (0.39) SIGMAR1TMEM97LSSPTGDR2HTR2A
SCHEMBL7206805 0.90 HTR2A (0.41) PTGDR2HTR2AL3MBTL1OPRM1CCR5
SCHEMBL7206809 0.90 HTR2A (0.41) PTGDR2HTR2AL3MBTL1OPRM1CCR5
SCHEMBL4806102 0.90 HTR2A (0.39) SIGMAR1TMEM97LSSPTGDR2HTR2A
SCHEMBL7207602 0.90 CCR5 (0.46) SIGMAR1TMEM97LSSCHRM2CHRM4
SCHEMBL7207605 0.90 CCR5 (0.46) SIGMAR1TMEM97LSSCHRM2CHRM4
SCHEMBL4801914 0.89 PTGDR2 (0.40) LSSPTGDR2HTR2A

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-1311475-B1 AMINOCYCLOHEXANE DERIVATIVES HOFFMANN LA ROCHE (CH) 2008-08-06 EP disclosed
US-7335687-B2 2,3-Oxidosqualene-lanosterol cyclase inhibitors HOFFMANN-LA ROCHE INC. (US) 2008-02-26 US disclosed
US-20050176766-A1 2,3-Oxidosqualene-lanosterol cyclase inhibitors ACKERMANN JEAN (CH) 2005-08-11 US disclosed
US-6858651-B2 2,3-oxidosqualene-lanosterol cyclase inhibitors HOFFMANN-LA ROCHE INC. (US) 2005-02-22 US disclosed
EP-1311475-A1 NOVEL AMINOCYCLOHEXANE DERIVATIVES F. HOFFMANN-LA ROCHE AG (CH) 2003-05-21 EP disclosed
US-20020045777-A1 2,3-oxidosqualene-lanosterol cyclase inhibitors F.HOFFMANN-LA ROCHE AG (CH) 2002-04-18 US disclosed
WO-2002014267-A1 NOVEL AMINOCYCLOHEXANE DERIVATIVES F. HOFFMANN-LA ROCHE AG (CH) 2002-02-21 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-20050176766-A1 2,3-Oxidosqualene-lanosterol cyclase inhibitors CYP51A1, LSS, CYP46A1 SIGMAR1 4687/4885TMEM97 2403/4885LSS 2/4885
US-20020045777-A1 2,3-oxidosqualene-lanosterol cyclase inhibitors CYP51A1, LSS, CYP46A1 SIGMAR1 4687/4885TMEM97 2403/4885LSS 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.