SCHEMBL4805746

SCHEMBL4805746

CN(C1CCC(OCCCCN2CCCCC2)CC1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1

nearest known ligand 0.52

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
▸ HRH3 Q9Y5N1 4/20 0.52
▸ HTR2A P28223 4/20 0.44
▸ HTR2C P28335 4/20 0.44
▸ ALDH1A1 P00352 3/20 0.43
▸ LMNA P02545 2/20 0.43
▸ GAA P10253 2/20 0.43
▸ HTR7 P34969 2/20 0.43
▸ SLC6A4 P31645 1/20 0.42
▸ BCHE P06276 1/20 0.42
▸ SMN1; SMN2 Q16637 2/20 0.42
▸ SIGMAR1 Q99720 2/20 0.41
▸ KDM4E B2RXH2 2/20 0.41
▸ TDP1 Q9NUW8 1/20 0.41
▸ MAPT P10636 1/20 0.41
▸ LTA4H P09960 1/20 0.40
▸ PTGS1 P23219 1/20 0.40
▸ PTGS2 P35354 1/20 0.40
▸ KCNH2 Q12809 1/20 0.40

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
SCHEMBL4805750 1.00 HRH3 (0.52) HRH3HTR2AHTR2CALDH1A1LMNA
SCHEMBL4801895 0.91 BCHE (0.45) HRH3HTR2AHTR2CALDH1A1LMNA
SCHEMBL4801888 0.91 BCHE (0.45) HRH3HTR2AHTR2CALDH1A1LMNA
SCHEMBL4798262 0.86 HRH3 (0.53) HRH3HTR2AHTR2CALDH1A1LMNA
SCHEMBL4798253 0.86 HRH3 (0.53) HRH3HTR2AHTR2CALDH1A1LMNA
SCHEMBL4802364 0.85 HRH3 (0.52) HRH3HTR2AHTR2CALDH1A1LMNA
SCHEMBL4802373 0.85 HRH3 (0.52) HRH3HTR2AHTR2CALDH1A1LMNA
SCHEMBL4806231 0.85 HTR2A (0.55) HRH3HTR2AHTR2CALDH1A1LMNA
SCHEMBL4806224 0.85 HTR2A (0.55) HRH3HTR2AHTR2CALDH1A1LMNA
SCHEMBL27578305 0.84 HRH3 (0.47) HRH3HTR2AHTR2CALDH1A1LMNA

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 5 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
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 HRH3 3837/4885HTR2A 3743/4885HTR2C 3086/4885
US-20020045777-A1 2,3-oxidosqualene-lanosterol cyclase inhibitors CYP51A1, LSS, CYP46A1 HRH3 3837/4885HTR2A 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.

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