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Sugi Predict / Compounds / SCHEMBL733230

SCHEMBL733230

SCHEMBL733230

C=CCC(C)(C)COC(=O)N[C@H](C(=O)N1C[C@H](Oc2nccc3cc(OC)c(C=C)cc23)C[C@@]1(CC)C(=O)O)C1CCCCC1

nearest known ligand 0.33

Predicted protein targets (top 3)

geneUniProtsupporting neighboursconfidence
▸ CYP3A4 P08684 1/20 0.33
▸ ELANE P08246 1/20 0.31
▸ KCNH2 Q12809 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
SCHEMBL731548 0.93 CYP3A4 (0.33) CYP3A4ELANEKCNH2
SCHEMBL1243489 0.89 CYP3A4 (0.32) CYP3A4
SCHEMBL1244282 0.88 CYP3A4 (0.32) CYP3A4
SCHEMBL3624949 0.84 CYP3A4 (0.40) CYP3A4ELANEKCNH2
SCHEMBL10081455 0.84 CYP3A4 (0.37) CYP3A4ELANEKCNH2
SCHEMBL733229 0.83 CYP3A4 (0.39) CYP3A4ELANEKCNH2
SCHEMBL3618649 0.77 CYP3A4 (0.40) CYP3A4ELANEKCNH2
SCHEMBL731547 0.77 CYP3A4 (0.39) CYP3A4ELANEKCNH2
SCHEMBL2429485 0.76 CYP3A4 (0.33) CYP3A4ELANEKCNH2
SCHEMBL14562561 0.72 CYP3A4 (0.38) CYP3A4ELANEKCNH2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2079479-B1 HCV NS3 PROTEASE INHIBITORS MERCK SHARP & DOHME (US) 2014-11-26 — — EP disclosed
US-8138164-B2 HCV NS3 protease inhibitors MERCK SHARP & DOHME CORP. (US) 2012-03-20 — — US disclosed