SCHEMBL5039002

SCHEMBL5039002

CCCNCCCCc1ccc2c(-c3ccc(C(F)(F)F)cc3)c(C)sc2c1

nearest known ligand 0.37

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
▸ ESR1 P03372 1/20 0.33
▸ MCHR1 Q99705 1/20 0.33
▸ SCN8A Q9UQD0 1/20 0.33
▸ S1PR2 O95136 1/20 0.33
▸ S1PR1 P21453 1/20 0.33
▸ S1PR3 Q99500 1/20 0.33
▸ SLC6A5 Q9Y345 2/20 0.32
▸ FAAH O00519 1/20 0.32
▸ DRD2 P14416 1/20 0.32
▸ DRD4 P21917 1/20 0.32
▸ DRD3 P35462 1/20 0.32
▸ HDAC1 Q13547 1/20 0.32
▸ HDAC8 Q9BY41 1/20 0.32
▸ HRH3 Q9Y5N1 2/20 0.31
▸ PLK1 P53350 1/20 0.31
▸ HRH4 Q9H3N8 1/20 0.31

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
SCHEMBL5045489 0.91 FAAH (0.36) ESR1SCN8ASLC6A5FAAHHDAC1
SCHEMBL7152282 0.85 MAPT (0.40) ESR1S1PR1
SCHEMBL5040466 0.84 ESR1 (0.39) ESR1SCN8A
SCHEMBL5035391 0.84 ESR1 (0.38) ESR1FAAHHDAC1HDAC8
SCHEMBL5039009 0.83 MAOB (0.41) ESR1HDAC1HDAC8
SCHEMBL5038605 0.82 ESR1 (0.39) ESR1FAAHHDAC1HDAC8
SCHEMBL27542429 0.80 ESR1 (0.38) ESR1
SCHEMBL5038135 0.78 LSS (0.38) ESR1S1PR1
SCHEMBL27542384 0.78 ESR1 (0.39) ESR1
SCHEMBL5045753 0.78 HRH3 (0.46) ESR1HRH3

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 ESR1 2592/4885MCHR1 2436/4885SCN8A 4300/4885
US-20070099985-A1 Heteroaromate OSC inhibitors LSS, CYP51A1, CYP46A1 ESR1 1155/4885MCHR1 2363/4885SCN8A 4551/4885
US-20020086891-A1 Heteroaromate OSC inhibitors LSS, CYP51A1, CYP46A1 ESR1 1155/4885MCHR1 2363/4885SCN8A 4551/4885

“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.

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