SCHEMBL4803496

SCHEMBL4803496

CN([C@H]1CC[C@H](OCCCCCCN2CCC2)CC1)S(=O)(=O)c1ccc(Br)cc1

nearest known ligand 0.49

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
HRH3 Q9Y5N1 1/20 0.49
SIGMAR1 Q99720 1/20 0.47
HTR2A P28223 13/20 0.46
HTR2C P28335 8/20 0.46
L3MBTL1 Q9Y468 3/20 0.42
ALDH1A1 P00352 2/20 0.42
GAA P10253 2/20 0.42
HTR1A P08908 5/20 0.42
DRD2 P14416 5/20 0.42
HTR7 P34969 5/20 0.42
PSEN1 P49768 1/20 0.42
PSEN2 P49810 1/20 0.42
APH1B Q8WW43 1/20 0.42
NCSTN Q92542 1/20 0.42
APH1A Q96BI3 1/20 0.42
PSENEN Q9NZ42 1/20 0.42
ATM Q13315 1/20 0.41
KDM4E B2RXH2 1/20 0.41
RECQL P46063 1/20 0.41
TDP1 Q9NUW8 1/20 0.41

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
SCHEMBL4803486 1.00 HRH3 (0.49) HRH3SIGMAR1HTR2AHTR2CL3MBTL1
SCHEMBL4802373 0.98 HRH3 (0.52) HRH3SIGMAR1HTR2AHTR2CL3MBTL1
SCHEMBL4802364 0.98 HRH3 (0.52) HRH3SIGMAR1HTR2AHTR2CL3MBTL1
SCHEMBL4798253 0.97 HRH3 (0.53) HRH3SIGMAR1HTR2AHTR2CL3MBTL1
SCHEMBL4798262 0.97 HRH3 (0.53) HRH3SIGMAR1HTR2AHTR2CL3MBTL1
SCHEMBL4802069 0.92 KDM4E (0.52) HRH3SIGMAR1HTR2AHTR2CL3MBTL1
SCHEMBL4802076 0.92 KDM4E (0.52) HRH3SIGMAR1HTR2AHTR2CL3MBTL1
SCHEMBL4801308 0.91 ALDH1A1 (0.49) HRH3SIGMAR1HTR2AHTR2CL3MBTL1
SCHEMBL4804051 0.91 HTR2A (0.44) HRH3SIGMAR1HTR2AHTR2CL3MBTL1
SCHEMBL4804061 0.91 HTR2A (0.44) HRH3SIGMAR1HTR2AHTR2CL3MBTL1

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 8 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
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 HRH3 3837/4885SIGMAR1 4687/4885HTR2A 3743/4885
US-20020045777-A1 2,3-oxidosqualene-lanosterol cyclase inhibitors CYP51A1, LSS, CYP46A1 HRH3 3837/4885SIGMAR1 4687/4885HTR2A 3743/4885

“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.