SCHEMBL5042802

SCHEMBL5042802

Cc1cc(OCc2csc(/C=C/c3ccc(OC(F)(F)F)cc3)n2)ccc1COCCn1ccnn1

nearest known ligand 0.40

Predicted protein targets (top 6)

geneUniProtsupporting neighboursconfidence
ERBB2 P04626 1/20 0.40
MINK1 Q8N4C8 1/20 0.40
ALOX5AP P20292 3/20 0.34
NCF1 P14598 1/20 0.33
PPARD Q03181 1/20 0.33
MCHR1 Q99705 1/20 0.30

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
SCHEMBL5042805 1.00 ERBB2 (0.40) ERBB2MINK1ALOX5APNCF1PPARD
SCHEMBL5043317 0.92 ERBB2 (0.39) ERBB2MINK1ALOX5APNCF1
SCHEMBL5043321 0.92 ERBB2 (0.39) ERBB2MINK1ALOX5APNCF1
SCHEMBL5042775 0.91 ERBB2 (0.38) ERBB2MINK1ALOX5APPPARD
SCHEMBL5042772 0.91 ERBB2 (0.38) ERBB2MINK1ALOX5APPPARD
SCHEMBL5046234 0.89 ERBB2 (0.37) ERBB2MINK1NCF1
SCHEMBL5046859 0.89 ERBB2 (0.37) ERBB2MINK1NCF1
SCHEMBL5046173 0.87 ERBB2 (0.46) ERBB2MINK1NCF1
SCHEMBL5046174 0.87 ERBB2 (0.46) ERBB2MINK1NCF1
Hydrochloric Acid SCHEMBL5049299 0.87 ERBB2 (0.46) ERBB2MINK1NCF1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7432291-B2 Ether derivatives HOFFMAN-LA ROCHE INC. (US) 2008-10-07 US claimed
EP-1727815-B1 ETHER DERIVATIVES, THEIR MANUFACTURE AND USE AS PHARMACEUTICAL AGENTS HOFFMANN LA ROCHE (CH) 2007-06-27 EP claimed
CN-1930154-A Ether derivatives, their manufacture and use as pharmaceutical agents HOFFMANN LA ROCHE (CH) 2007-03-14 CN claimed
EP-1727815-A1 ETHER DERIVATIVES, THEIR MANUFACTURE AND USE AS PHARMACEUTICAL AGENTS F.HOFFMANN-LA ROCHE AG (CH) 2006-12-06 EP claimed
WO-2005090338-A1 ETHER DERIVATIVES, THEIR MANUFACTURE AND USE AS PHARMACEUTICAL AGENTS F. HOFFMANN-LA ROCHE AG (CH) 2005-09-29 WO claimed
US-20050209290-A1 Novel ether derivatives F. HOFFMAN-LA ROCHE AG (CH) 2005-09-22 US claimed
US-7432291-B2 Ether derivatives HOFFMAN-LA ROCHE INC. (US) 2008-10-07 US disclosed
EP-1727815-B1 ETHER DERIVATIVES, THEIR MANUFACTURE AND USE AS PHARMACEUTICAL AGENTS HOFFMANN LA ROCHE (CH) 2007-06-27 EP disclosed
CN-1930154-A Ether derivatives, their manufacture and use as pharmaceutical agents HOFFMANN LA ROCHE (CH) 2007-03-14 CN disclosed
EP-1727815-A1 ETHER DERIVATIVES, THEIR MANUFACTURE AND USE AS PHARMACEUTICAL AGENTS F.HOFFMANN-LA ROCHE AG (CH) 2006-12-06 EP disclosed
WO-2005090338-A1 ETHER DERIVATIVES, THEIR MANUFACTURE AND USE AS PHARMACEUTICAL AGENTS F. HOFFMANN-LA ROCHE AG (CH) 2005-09-29 WO disclosed
US-20050209290-A1 Novel ether derivatives F. HOFFMAN-LA ROCHE AG (CH) 2005-09-22 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 (1 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-20050209290-A1 Novel ether derivatives CYP2E1, CYP11B1, CYP11B2 ERBB2 823/4885MINK1 2620/4885ALOX5AP 942/4885

“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.