SCHEMBL4804745

SCHEMBL4804745

CN(C)CCC#C[C@H]1CC[C@H](N(C)C(=O)Oc2ccc(C(F)(F)F)cc2)CC1

nearest known ligand 0.61

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
LSS P48449 10/20 0.61
SLC6A5 Q9Y345 2/20 0.37
ACHE P22303 2/20 0.36
CYP11B1 P15538 1/20 0.35
CYP11B2 P19099 1/20 0.35
KIF11 P52732 1/20 0.34
LIPE Q05469 1/20 0.34
SLC6A4 P31645 1/20 0.34
HRH3 Q9Y5N1 1/20 0.34
HSP90AA1 P07900 1/20 0.34
HSP90AB1 P08238 1/20 0.34

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
SCHEMBL4804741 1.00 LSS (0.61) LSSSLC6A5ACHECYP11B1CYP11B2
SCHEMBL4799116 0.90 LSS (0.70) LSSACHE
SCHEMBL4799121 0.90 LSS (0.70) LSSACHE
SCHEMBL4808075 0.89 LSS (0.52) LSSACHECYP11B1CYP11B2KIF11
SCHEMBL4808082 0.89 LSS (0.52) LSSACHECYP11B1CYP11B2KIF11
SCHEMBL7205977 0.88 LSS (0.54) LSSSLC6A5ACHECYP11B1CYP11B2
SCHEMBL7205973 0.88 LSS (0.54) LSSSLC6A5ACHECYP11B1CYP11B2
SCHEMBL4802794 0.87 LSS (0.68) LSSACHECYP11B1CYP11B2LIPE
SCHEMBL4809990 0.87 LSS (0.71) LSSACHE
SCHEMBL4809994 0.87 LSS (0.71) LSSACHE

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 LSS 2/4885SLC6A5 4370/4885ACHE 2513/4885
US-20020045777-A1 2,3-oxidosqualene-lanosterol cyclase inhibitors CYP51A1, LSS, CYP46A1 LSS 2/4885SLC6A5 4370/4885ACHE 2513/4885

“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.