Sugi Predict

Sugi Predict / Compounds / SCHEMBL1543095

SCHEMBL1543095

SCHEMBL1543095

COc1c(/C=C/c2ccc(NS(=O)(=O)C3CC3)cc2)cc(-c2cc(F)c[nH]c2=O)cc1C(C)(C)C

nearest known ligand 0.60

Predicted protein targets (top 8)

geneUniProtsupporting neighboursconfidence
▸ CYP3A4 P08684 3/20 0.60
▸ MAP2K4 P45985 2/20 0.33
▸ CYP17A1 P05093 1/20 0.32
▸ KIT P10721 2/20 0.32
▸ BRD4 O60885 1/20 0.31
▸ IDO1 P14902 1/20 0.31
▸ TDO2 P48775 1/20 0.31
▸ FGFR1 P11362 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
SCHEMBL1542606 0.89 CYP3A4 (0.75) CYP3A4MAP2K4
SCHEMBL1542609 0.89 CYP3A4 (0.75) CYP3A4MAP2K4
SCHEMBL2127068 0.88 CYP3A4 (0.58) CYP3A4
SCHEMBL1542670 0.88 CYP3A4 (0.58) CYP3A4
SCHEMBL2128721 0.88 CYP3A4 (0.63) CYP3A4IDO1TDO2
SCHEMBL1542862 0.88 CYP3A4 (0.63) CYP3A4KITBRD4
SCHEMBL2128722 0.88 CYP3A4 (0.63) CYP3A4IDO1TDO2
SCHEMBL2129685 0.85 CYP3A4 (0.60) CYP3A4CYP17A1BRD4
SCHEMBL1542808 0.83 CYP3A4 (0.58) CYP3A4
SCHEMBL1542311 0.83 CYP3A4 (0.55) CYP3A4BRD4

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
EP-2307372-B1 HETEROCYCLIC ANTIVIRAL COMPOUNDS HOFFMANN LA ROCHE (CH) 2012-04-25 — — EP claimed
EP-2307372-A1 HETEROCYCLIC ANTIVIRAL COMPOUNDS F. Hoffmann-La Roche AG (CH) 2011-04-13 — — EP claimed
EP-2307372-B1 HETEROCYCLIC ANTIVIRAL COMPOUNDS HOFFMANN LA ROCHE (CH) 2012-04-25 — — EP disclosed