SCHEMBL4804636

SCHEMBL4804636

CN([C@H]1CC[C@H](CO)CC1)S(=O)(=O)c1ccc(C(F)(F)F)cc1

nearest known ligand 0.68

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
LSS P48449 9/20 0.68
HTR2A P28223 7/20 0.64
HTR2C P28335 6/20 0.64
TBXA2R P21731 1/20 0.46
PTGDR Q13258 1/20 0.46
PTGDR2 Q9Y5Y4 1/20 0.46
KDM4E B2RXH2 1/20 0.44
MEN1 O00255 1/20 0.44
ALDH1A1 P00352 1/20 0.44
KMT2A Q03164 1/20 0.44
TRPV4 Q9HBA0 1/20 0.43
L3MBTL1 Q9Y468 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
SCHEMBL4804632 1.00 LSS (0.68) LSSHTR2AHTR2CTBXA2RPTGDR
SCHEMBL5025552 0.85 LSS (0.52) LSSHTR2AHTR2CTRPV4
SCHEMBL5025555 0.85 LSS (0.52) LSSHTR2AHTR2CTRPV4
SCHEMBL4799950 0.85 HTR2A (0.68) LSSHTR2AHTR2CTBXA2RPTGDR
SCHEMBL4799957 0.85 HTR2A (0.68) LSSHTR2AHTR2CTBXA2RPTGDR
SCHEMBL4806318 0.83 LSS (0.92) LSSHTR2AHTR2CTBXA2RPTGDR
SCHEMBL4806326 0.83 LSS (0.92) LSSHTR2AHTR2CTBXA2RPTGDR
SCHEMBL4796633 0.83 LSS (0.60) LSSHTR2AHTR2CTBXA2RPTGDR
SCHEMBL4796630 0.83 LSS (0.60) LSSHTR2AHTR2CTBXA2RPTGDR
SCHEMBL28764436 0.83 HTR2A (0.70) LSSHTR2AHTR2CKDM4EMEN1

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 LSS 2/4885HTR2A 3743/4885HTR2C 3086/4885
US-20020045777-A1 2,3-oxidosqualene-lanosterol cyclase inhibitors CYP51A1, LSS, CYP46A1 LSS 2/4885HTR2A 3743/4885HTR2C 3086/4885

“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.