SCHEMBL5038596

SCHEMBL5038596

Cc1sc2cc(CCCN3CCCCC3)ccc2c1-c1ccc(C(F)(F)F)cc1

nearest known ligand 0.46

Predicted protein targets (top 10)

geneUniProtsupporting neighboursconfidence
▸ SIGMAR1 Q99720 1/20 0.46
▸ HRH3 Q9Y5N1 2/20 0.45
▸ ESR1 P03372 3/20 0.43
▸ ESR2 Q92731 3/20 0.43
▸ KDM4E B2RXH2 1/20 0.41
▸ ALDH1A1 P00352 1/20 0.41
▸ KCNH2 Q12809 1/20 0.41
▸ CHKA P35790 1/20 0.40
▸ HRH1 P35367 1/20 0.40
▸ TMEM97 Q5BJF2 1/20 0.39

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
SCHEMBL5035374 0.99 SIGMAR1 (0.44) SIGMAR1HRH3ESR1ESR2KDM4E
SCHEMBL5045753 0.97 HRH3 (0.46) SIGMAR1HRH3ESR1ESR2KDM4E
SCHEMBL5038256 0.97 CHKA (0.43) SIGMAR1HRH3ESR1ESR2KDM4E
SCHEMBL5038845 0.88 FPR2 (0.41) SIGMAR1HRH3ESR1ESR2KCNH2
SCHEMBL5040029 0.85 HTR1A (0.40) SIGMAR1HRH3KCNH2HRH1
SCHEMBL5046003 0.83 ESR1 (0.51) HRH3ESR1ESR2KCNH2
SCHEMBL5038605 0.82 ESR1 (0.39) ESR1ALDH1A1KCNH2
SCHEMBL5035391 0.81 ESR1 (0.38) ESR1KDM4EALDH1A1KCNH2
SCHEMBL7152282 0.80 MAPT (0.40) ESR1KDM4EALDH1A1KCNH2
SCHEMBL5039009 0.80 MAOB (0.41) ESR1ALDH1A1HRH1

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 SIGMAR1 4237/4885HRH3 4377/4885ESR1 2592/4885
US-20070099985-A1 Heteroaromate OSC inhibitors LSS, CYP51A1, CYP46A1 SIGMAR1 3536/4885HRH3 3504/4885ESR1 1155/4885
US-20020086891-A1 Heteroaromate OSC inhibitors LSS, CYP51A1, CYP46A1 SIGMAR1 3536/4885HRH3 3504/4885ESR1 1155/4885

“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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