SCHEMBL4804412

SCHEMBL4804412

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

nearest known ligand 0.45

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
SIGMAR1 Q99720 5/20 0.45
TMEM97 Q5BJF2 3/20 0.43
LSS P48449 2/20 0.43
CHRM2 P08172 2/20 0.41
CHRM1 P11229 2/20 0.41
CHRM3 P20309 2/20 0.41
CHRM4 P08173 1/20 0.41
CCR5 P51681 1/20 0.41
L3MBTL1 Q9Y468 1/20 0.40
KDM4E B2RXH2 1/20 0.40
BCHE P06276 1/20 0.39
CCR6 P51684 1/20 0.39
PAX8 Q06710 1/20 0.39
CHRM5 P08912 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
SCHEMBL4804405 1.00 SIGMAR1 (0.45) SIGMAR1TMEM97LSSCHRM2CHRM1
SCHEMBL7204007 0.90 SIGMAR1 (0.42) SIGMAR1TMEM97LSSCCR5L3MBTL1
SCHEMBL7204010 0.90 SIGMAR1 (0.42) SIGMAR1TMEM97LSSCCR5L3MBTL1
SCHEMBL4806887 0.90 SIGMAR1 (0.42) SIGMAR1TMEM97LSSCCR5L3MBTL1
SCHEMBL4806879 0.90 SIGMAR1 (0.42) SIGMAR1TMEM97LSSCCR5L3MBTL1
SCHEMBL4806079 0.89 SIGMAR1 (0.45) SIGMAR1TMEM97LSSCHRM2CHRM1
SCHEMBL4806072 0.89 SIGMAR1 (0.45) SIGMAR1TMEM97LSSCHRM2CHRM1
SCHEMBL4805748 0.89 SIGMAR1 (0.41) SIGMAR1TMEM97LSSCCR5L3MBTL1
SCHEMBL4805756 0.89 SIGMAR1 (0.41) SIGMAR1TMEM97LSSCCR5L3MBTL1
SCHEMBL4809055 0.89 CCR5 (0.46) SIGMAR1TMEM97LSSCCR5L3MBTL1

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
CN-100455566-C Novel derivatives of aminocyclohexane HOFFMANN LA ROCHE (CH) 2009-01-28 CN disclosed
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
CN-1468214-A Novel derivatives of aminocyclohexane - 2004-01-14 CN 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.