SCHEMBL4806807

SCHEMBL4806807

O=C(N[C@H]1CC[C@H](OCCCCCCBr)CC1)OCc1ccccc1

nearest known ligand 0.59

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 2/20 0.59
GAA P10253 1/20 0.59
TSHR P16473 1/20 0.57
EPHX1 P07099 1/20 0.51
DPP4 P27487 7/20 0.47
DPP7 Q9UHL4 7/20 0.47
KCNH2 Q12809 4/20 0.47
CTSL P07711 1/20 0.47
CTSB P07858 1/20 0.47
CTSK P43235 1/20 0.47
KDM1A O60341 1/20 0.45
MAOB P27338 1/20 0.45
EPHX2 P34913 1/20 0.45
MEN1 O00255 1/20 0.45
KMT2A Q03164 1/20 0.45
TLR4 O00206 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
SCHEMBL4799819 1.00 ALDH1A1 (0.59) ALDH1A1GAATSHREPHX1DPP4
SCHEMBL4799827 1.00 ALDH1A1 (0.59) ALDH1A1GAATSHREPHX1DPP4
SCHEMBL4806802 1.00 ALDH1A1 (0.59) ALDH1A1GAATSHREPHX1DPP4
SCHEMBL4803762 0.86 ALDH1A1 (0.56) ALDH1A1GAATSHREPHX1DPP4
SCHEMBL4804439 0.86 ALDH1A1 (0.56) ALDH1A1GAATSHREPHX1DPP4
SCHEMBL4803753 0.86 ALDH1A1 (0.56) ALDH1A1GAATSHREPHX1DPP4
SCHEMBL4804435 0.86 ALDH1A1 (0.56) ALDH1A1GAATSHREPHX1DPP4
SCHEMBL7210420 0.82 ALDH1A1 (0.52) ALDH1A1GAATSHREPHX1DPP4
SCHEMBL7210414 0.82 ALDH1A1 (0.52) ALDH1A1GAATSHREPHX1DPP4
SCHEMBL3948461 0.81 ALDH1A1 (0.85) ALDH1A1GAATSHREPHX1DPP4

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 ALDH1A1 2260/4885GAA 824/4885TSHR 4271/4885
US-20020045777-A1 2,3-oxidosqualene-lanosterol cyclase inhibitors CYP51A1, LSS, CYP46A1 ALDH1A1 2260/4885GAA 824/4885TSHR 4271/4885

“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.