SCHEMBL5139913

SCHEMBL5139913

CC1=C(c2ccc(C(F)(F)F)cc2)c2ccc(OCCCCN(CCO)CCO)cc2S1(=O)=O

nearest known ligand 0.41

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
ATP4A P20648 2/20 0.37
ATP4B P51164 2/20 0.37
LSS P48449 6/20 0.35
AGER Q15109 1/20 0.34
PPARD Q03181 2/20 0.33
ESRRG P62508 1/20 0.33
PDK2 Q15119 1/20 0.33
FPR2 P25090 1/20 0.33
PTGDR2 Q9Y5Y4 1/20 0.33
MAOB P27338 1/20 0.32
LTB4R Q15722 1/20 0.32

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
SCHEMBL5140243 0.95 LSS (0.41) ATP4AATP4BLSSAGERMAOB
SCHEMBL5140389 0.90 AGER (0.40) ATP4AATP4BAGERMAOB
SCHEMBL5140921 0.87 LSS (0.47) LSS
SCHEMBL5140467 0.86 AGER (0.38) ATP4AATP4BAGERMAOB
SCHEMBL5040015 0.86 PPARD (0.36) LSSPPARDMAOB
SCHEMBL5139707 0.85 LSS (0.41) ATP4AATP4BLSSPPARDMAOB
SCHEMBL5139757 0.83 LSS (0.54) LSSMAOB
SCHEMBL5133365 0.80 LSS (0.39) LSS
SCHEMBL5139846 0.80 LSS (0.49) ATP4AATP4BLSSAGERPPARD
SCHEMBL5131020 0.79 LSS (0.37) LSS

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 9 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7449483-B2 Heteroaromate OSC inhibitors HOFFMAN-LA ROCHE INC. (US) 2008-11-11 US disclosed
US-20070099985-A1 Heteroaromate OSC inhibitors AEBI JOHANNES 2007-05-03 US disclosed
US-7173043-B2 Enzyme inhibitors for cyclases as anticholesterol agents or cardiovascular disorders HOFFMANN-LA ROCHE INC. (US) 2007-02-06 US disclosed
US-20050267200-A1 Enzyme inhibitors for cyclases as anticholesterol agents or cardiovascular disorders AEBI JOHANNES 2005-12-01 US disclosed
US-6951879-B2 Substituted benzo(b)thiophenes or benzoisothiazoles which inhibit 2,3-oxidosqualene-lanosterol cyclase which is required for the biosynthesis of cholesterol, ergosterol and other sterols HOFFMANN-LA ROCHE INC. (US) 2005-10-04 US disclosed
EP-1334094-B1 CHOLESTEROL LOWERING BENZO[B]THIOPHENES AND BENZO[D]ISOTHIAZOLES HOFFMANN LA ROCHE (CH) 2004-12-29 EP disclosed
EP-1334094-A1 CHOLESTEROL LOWERING BENZO[B]THIOPHENES AND BENZO[D]ISOTHIAZOLES F. HOFFMANN-LA ROCHE AG (CH) 2003-08-13 EP disclosed
US-20020086891-A1 Heteroaromate OSC inhibitors HOFFMAN-LA ROCHE INC. 2002-07-04 US disclosed
WO-2002036584-A1 CHOLESTEROL LOWERING BENZO`B! THIOPHENES AND BENZO`D! ISOTHIAZOLES F. HOFFMANN-LA ROCHE AG (CH) 2002-05-10 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 (3 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-20050267200-A1 Enzyme inhibitors for cyclases as anticholesterol agents or cardiovascular disorders LSS, CYP51A1, CYP46A1 ATP4A 3933/4885ATP4B 4638/4885LSS 1/4885
US-20070099985-A1 Heteroaromate OSC inhibitors LSS, CYP51A1, CYP46A1 ATP4A 4330/4885ATP4B 4729/4885LSS 1/4885
US-20020086891-A1 Heteroaromate OSC inhibitors LSS, CYP51A1, CYP46A1 ATP4A 4330/4885ATP4B 4729/4885LSS 1/4885

“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.