SCHEMBL4464485

SCHEMBL4464485

CCCCc1ccc(C#Cc2ccc(CN(C(=O)c3ccc(O)nc3)c3ccc(OCC(=O)O)c(C)c3)cc2)cc1

nearest known ligand 0.42

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
STAT3 P40763 3/20 0.42
PTPN11 Q06124 1/20 0.41
PTPRO Q16827 1/20 0.41
THRA P10827 1/20 0.39
THRB P10828 1/20 0.39
LTB4R2 Q9NPC1 4/20 0.38
LPAR1 Q92633 2/20 0.38
LPAR2 Q9HBW0 1/20 0.38
PTGDR2 Q9Y5Y4 1/20 0.38
PTGIR P43119 1/20 0.36
PPARD Q03181 4/20 0.36
PTGES O14684 1/20 0.35
ALOX5 P09917 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
SCHEMBL2855320 0.81 LPAR1 (0.46) PTPN11PTPROTHRATHRBLTB4R2
SCHEMBL13708345 0.73 ACACB (0.40) LPAR1LPAR2PPARD
SCHEMBL5986339 0.72 ACACB (0.41) PTPN11PTPROTHRB
SCHEMBL1735936 0.70 STAT3 (0.80) STAT3PTPN11PTPROPTGESALOX5
SCHEMBL1735945 0.69 STAT3 (0.73) STAT3PTPN11PTPROPTGESALOX5
SCHEMBL1734765 0.68 STAT3 (0.66) STAT3PTPN11PTPROPTGESALOX5
SCHEMBL2857128 0.67 STAT3 (0.68) STAT3PTPN11PTPROPTGESALOX5
SCHEMBL2858233 0.67 ACACB (0.46) THRATHRBLTB4R2LPAR1LPAR2
SCHEMBL2853433 0.66 STAT3 (0.75) STAT3PTPN11PTPROPTGESALOX5
SCHEMBL1736183 0.66 STAT3 (0.60) STAT3PTPN11PTPRO

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7589232-B2 Alkynyl aryl carboxamides LABORATORIES SERONO S.A. (CH) 2009-09-15 US claimed