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Sugi Predict / Compounds / SCHEMBL3714650

SCHEMBL3714650

SCHEMBL3714650

COC(=O)c1cc(-n2nnnc2C(C)C)cc(-c2ccc(C)cn2)c1F.Cc1ccc(-c2cc(-n3nnnc3C(C)C)cc(C(=O)O)c2F)nc1

nearest known ligand 0.36

Predicted protein targets (top 4)

geneUniProtsupporting neighboursconfidence
▸ DHODH Q02127 8/20 0.36
▸ MAP3K5 Q99683 9/20 0.33
▸ P2RX3 P56373 3/20 0.33
▸ P2RX2 Q9UBL9 3/20 0.33

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
SCHEMBL357088 0.96 MAP3K5 (0.35) DHODHMAP3K5P2RX3P2RX2
SCHEMBL358747 0.94 DHODH (0.36) DHODHMAP3K5P2RX3P2RX2
SCHEMBL16547254 0.83 LMNA (0.38) MAP3K5P2RX3P2RX2
SCHEMBL357410 0.82 P2RX3 (0.48) P2RX3P2RX2
SCHEMBL16875773 0.80 LMNA (0.40) MAP3K5P2RX3P2RX2
SCHEMBL359386 0.78 P2RX3 (0.51) P2RX3P2RX2
SCHEMBL358473 0.78 P2RX3 (0.51) P2RX3P2RX2
SCHEMBL357541 0.78 P2RX3 (0.49) P2RX3P2RX2
SCHEMBL10225851 0.75 ALDH1A1 (0.34) MAP3K5
SCHEMBL368767 0.72 P2RX3 (0.48) P2RX3P2RX2

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-2234989-A1 TETRAZOLE-SUBSTITUTED ARYLAMIDE DERIVATIVES AND THEIR USE AS P2X3 AND/OR P2X2/3 PURINERGIC RECEPTOR ANTAGONISTS F. Hoffmann-La Roche AG (CH) 2010-10-06 — — EP disclosed
WO-2009077371-A1 TETRAZOLE-SUBSTITUTED ARYLAMIDE DERIVATIVES AND THEIR USE AS P2X3 AND/OR P2X2/3 PURINERGIC RECEPTOR ANTAGONISTS F. HOFFMANN-LA ROCHE AG (CH) 2009-06-25 — — WO disclosed