SCHEMBL4404586

SCHEMBL4404586

COc1sc(C(=O)N2CCC(c3cccc(CN)c3)CC2)c2c1C(=O)CC(C)(C)C2

nearest known ligand 0.54

Predicted protein targets (top 4)

geneUniProtsupporting neighboursconfidence
CYP3A4 P08684 1/20 0.54
CYP2D6 P10635 1/20 0.54
KCNH2 Q12809 1/20 0.54
TPSAB1 Q15661 13/20 0.45

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
SCHEMBL4404040 0.85 CYP3A4 (0.49) CYP3A4CYP2D6KCNH2TPSAB1
Trifluoroacetic Acid SCHEMBL4398472 0.84 TPSAB1 (0.49) CYP3A4CYP2D6KCNH2TPSAB1
Trifluoroacetic Acid SCHEMBL4398549 0.84 TPSAB1 (0.52) TPSAB1
SCHEMBL7151703 0.84 TPSAB1 (0.46) CYP3A4CYP2D6KCNH2TPSAB1
Trifluoroacetic Acid SCHEMBL6317047 0.82 TPSAB1 (0.51) TPSAB1
Trifluoroacetic Acid SCHEMBL4399054 0.81 TPSAB1 (0.49) TPSAB1
Trifluoroacetic Acid SCHEMBL1381956 0.81 TPSAB1 (0.50) CYP3A4CYP2D6KCNH2TPSAB1
SCHEMBL4403180 0.73 CYP3A4 (0.49) CYP3A4CYP2D6KCNH2TPSAB1
SCHEMBL4404783 0.71 CYP3A4 (0.47) CYP3A4CYP2D6KCNH2TPSAB1
SCHEMBL4411516 0.70 CYP3A4 (0.51) CYP3A4CYP2D6KCNH2TPSAB1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1296972-B1 ARYLMETHYLAMINE DERIVATIVES FOR USE AS TRYPTASE INHIBITORS AVENTIS PHARMA INC (US) 2009-12-23 EP disclosed
US-6977263-B2 Chemical compounds AVENTIS PHARMACEUTICALS INC. (US) 2005-12-20 US disclosed
US-20050228018-A1 Chemical compounds AVENTIS PHARMACEUTICALS INC. (US) 2005-10-13 US disclosed
US-20030187020-A1 Chemical compounds AVENTISUB LLC 2003-10-02 US disclosed
EP-1296972-A1 ARYLMETHYLAMINE DERIVATIVES FOR USE AS TRYPTASE INHIBITORS Aventis Pharmaceuticals Inc. (US) 2003-04-02 EP disclosed
WO-2001090101-A1 ARYLMETHYLAMINE DERIVATIVES FOR USE AS TRYPTASE INHIBITORS AVENTIS PHARMACEUTICALS INC. (US) 2001-11-29 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 (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-20050228018-A1 Chemical compounds CMA1, TPSB2, TPSG1 CYP3A4 1205/4885CYP2D6 1526/4885KCNH2 2745/4885
US-20030187020-A1 Chemical compounds CMA1, TPSB2, TPSG1 CYP3A4 1205/4885CYP2D6 1526/4885KCNH2 2745/4885

“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.