SCHEMBL4805189

SCHEMBL4805189

CN(C1CCC(OCCN2CCCCC2)CC1)S(=O)(=O)c1ccc(Br)cc1

nearest known ligand 0.56

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
SIGMAR1 Q99720 3/20 0.56
HRH3 Q9Y5N1 1/20 0.52
ALDH1A1 P00352 2/20 0.48
GAA P10253 2/20 0.48
LMNA P02545 1/20 0.48
HTR2A P28223 14/20 0.46
HTR1A P08908 6/20 0.46
DRD2 P14416 6/20 0.46
HTR7 P34969 6/20 0.46
HTR2C P28335 8/20 0.46
L3MBTL1 Q9Y468 2/20 0.45

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
SCHEMBL4805194 1.00 SIGMAR1 (0.56) SIGMAR1HRH3ALDH1A1GAALMNA
SCHEMBL4799166 0.99 SIGMAR1 (0.54) SIGMAR1HRH3ALDH1A1GAALMNA
SCHEMBL4799155 0.99 SIGMAR1 (0.54) SIGMAR1HRH3ALDH1A1GAALMNA
SCHEMBL4798253 0.92 HRH3 (0.53) SIGMAR1HRH3ALDH1A1GAALMNA
SCHEMBL4798262 0.92 HRH3 (0.53) SIGMAR1HRH3ALDH1A1GAALMNA
SCHEMBL4802364 0.91 HRH3 (0.52) SIGMAR1HRH3ALDH1A1GAALMNA
SCHEMBL4802373 0.91 HRH3 (0.52) SIGMAR1HRH3ALDH1A1GAALMNA
SCHEMBL4803183 0.89 ALDH1A1 (0.48) SIGMAR1HRH3ALDH1A1GAAHTR2A
SCHEMBL4803177 0.89 ALDH1A1 (0.48) SIGMAR1HRH3ALDH1A1GAAHTR2A
SCHEMBL4803486 0.89 HRH3 (0.49) SIGMAR1HRH3ALDH1A1GAALMNA

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1311475-B1 AMINOCYCLOHEXANE DERIVATIVES HOFFMANN LA ROCHE (CH) 2008-08-06 EP claimed
US-7335687-B2 2,3-Oxidosqualene-lanosterol cyclase inhibitors HOFFMANN-LA ROCHE INC. (US) 2008-02-26 US claimed
US-20050176766-A1 2,3-Oxidosqualene-lanosterol cyclase inhibitors ACKERMANN JEAN (CH) 2005-08-11 US claimed
US-6858651-B2 2,3-oxidosqualene-lanosterol cyclase inhibitors HOFFMANN-LA ROCHE INC. (US) 2005-02-22 US claimed
EP-1311475-A1 NOVEL AMINOCYCLOHEXANE DERIVATIVES F. HOFFMANN-LA ROCHE AG (CH) 2003-05-21 EP claimed
US-20020045777-A1 2,3-oxidosqualene-lanosterol cyclase inhibitors F.HOFFMANN-LA ROCHE AG (CH) 2002-04-18 US claimed
WO-2002014267-A1 NOVEL AMINOCYCLOHEXANE DERIVATIVES F. HOFFMANN-LA ROCHE AG (CH) 2002-02-21 WO claimed
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
US-20020045777-A1 2,3-oxidosqualene-lanosterol cyclase inhibitors F.HOFFMANN-LA ROCHE AG (CH) 2002-04-18 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 (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 4687/4885HRH3 3837/4885ALDH1A1 2260/4885
US-20020045777-A1 2,3-oxidosqualene-lanosterol cyclase inhibitors CYP51A1, LSS, CYP46A1 SIGMAR1 4687/4885HRH3 3837/4885ALDH1A1 2260/4885

“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.