SCHEMBL5038802

SCHEMBL5038802

O=S1(=O)N=C(c2ccc(C(F)(F)F)cc2)c2ccc(OCCCCN3CCCCC3)cc21

nearest known ligand 0.50

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
TLR9 Q9NR96 1/20 0.50
HRH3 Q9Y5N1 15/20 0.47
KCNH2 Q12809 2/20 0.46
LTA4H P09960 1/20 0.46
SLC6A2 P23975 1/20 0.45
SLC6A4 P31645 1/20 0.45
HTR3A P46098 1/20 0.44
MAOB P27338 3/20 0.43
CACNA1H O95180 1/20 0.43
CACNA1B Q00975 1/20 0.43
HRH4 Q9H3N8 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
SCHEMBL5045359 0.97 TLR9 (0.48) TLR9HRH3KCNH2LTA4HSLC6A2
SCHEMBL5040208 0.87 HRH3 (0.56) HRH3
SCHEMBL5039980 0.86 HRH3 (0.54) HRH3
SCHEMBL5040046 0.84 HRH3 (0.51) HRH3
SCHEMBL5038939 0.84 LSS (0.54) HRH3KCNH2LTA4HSLC6A2SLC6A4
SCHEMBL5038200 0.83 LSS (0.47) TLR9MAOB
SCHEMBL5035456 0.81 LSS (0.52) HRH3LTA4HSLC6A2SLC6A4HTR3A
SCHEMBL7142556 0.80 LSS (0.41) TLR9HRH3LTA4HSLC6A2SLC6A4
SCHEMBL5139519 0.79 LSS (0.50) MAOB
SCHEMBL5139846 0.78 LSS (0.49)

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
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
US-20020086891-A1 Heteroaromate OSC inhibitors HOFFMAN-LA ROCHE INC. 2002-07-04 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 (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 TLR9 3799/4885HRH3 4377/4885KCNH2 3128/4885
US-20070099985-A1 Heteroaromate OSC inhibitors LSS, CYP51A1, CYP46A1 TLR9 3238/4885HRH3 3504/4885KCNH2 3950/4885
US-20020086891-A1 Heteroaromate OSC inhibitors LSS, CYP51A1, CYP46A1 TLR9 3238/4885HRH3 3504/4885KCNH2 3950/4885

“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.