SCHEMBL12300588

SCHEMBL12300588

COC1=C(C)C(c2ccc(C3CCC(N4CCOCC4)CC3)cc2)N(c2ccc3nc[nH]c3c2)OC1

nearest known ligand 0.42

Predicted protein targets (top 5)

geneUniProtsupporting neighboursconfidence
▸ QPCT Q16769 10/20 0.42
▸ IRAK4 Q9NWZ3 9/20 0.39
▸ CYP3A4 P08684 1/20 0.35
▸ CYP2C9 P11712 1/20 0.35
▸ HRH3 Q9Y5N1 1/20 0.35

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
SCHEMBL12344414 0.91 QPCT (0.42) QPCT
SCHEMBL12299666 0.87 QPCT (0.42) QPCT
SCHEMBL12300584 0.87 QPCT (0.40) QPCT
SCHEMBL13643286 0.84 QPCT (0.53) QPCT
SCHEMBL13643310 0.84 QPCT (0.51) QPCT
SCHEMBL12344548 0.81 QPCT (0.52) QPCT
SCHEMBL2379750 0.80 QPCT (0.50) QPCT
SCHEMBL12299659 0.80 QPCT (0.42) QPCT
SCHEMBL12301392 0.77 QPCT (0.39) QPCT
SCHEMBL2381781 0.77 QPCT (0.51) QPCT

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20120283259-A1 NOVEL INHIBITORS PROBIODRUG AG (DE) 2012-11-08 — — US disclosed
US-8269019-B2 Inhibitors PROBIODRUG AG (DE) 2012-09-18 — — US disclosed
US-20110224254-A1 NOVEL INHIBITORS PROBIODRUG AG (DE) 2011-09-15 — — 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 (2 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-20110224254-A1 NOVEL INHIBITORS GLUL, QPCT, GLS QPCT 2/4885IRAK4 3403/4885CYP3A4 1974/4885
US-20120283259-A1 NOVEL INHIBITORS GLUL, QPCT, GLS QPCT 2/4885IRAK4 3403/4885CYP3A4 1974/4885

“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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