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Sugi Predict / Compounds / SCHEMBL2006756

SCHEMBL2006756

SCHEMBL2006756

COc1ccc2c(c1)c(C(=O)c1nnc(-c3ccccn3)o1)c(C)n2Cc1ccc(Br)cc1

nearest known ligand 0.51

Predicted protein targets (top 7)

geneUniProtsupporting neighboursconfidence
▸ PTGS2 P35354 3/20 0.51
▸ PLA2G2A P14555 3/20 0.49
▸ TSHR P16473 2/20 0.45
▸ MAPK1 P28482 1/20 0.45
▸ KMT2A Q03164 1/20 0.45
▸ ALDH1A1 P00352 2/20 0.45
▸ PLA2G1B P04054 1/20 0.44

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
SCHEMBL2002769 0.95 PLA2G2A (0.52) PLA2G2ATSHRMAPK1KMT2AALDH1A1
SCHEMBL2005111 0.93 PLA2G2A (0.57) PLA2G2ATSHRMAPK1KMT2AALDH1A1
SCHEMBL2006942 0.93 PLA2G2A (0.50) PTGS2PLA2G2ATSHRMAPK1KMT2A
SCHEMBL3003525 0.90 PLA2G2A (0.47) PLA2G2ATSHRKMT2AALDH1A1PLA2G1B
SCHEMBL15062706 0.89 PLA2G2A (0.50) PLA2G2ATSHRKMT2AALDH1A1PLA2G1B
SCHEMBL12570767 0.88 PTGS2 (0.50) PTGS2PLA2G2ATSHRMAPK1KMT2A
SCHEMBL2008798 0.87 PTGS2 (0.60) PTGS2PLA2G2ATSHRMAPK1KMT2A
SCHEMBL2006833 0.85 PLA2G2A (0.44) PTGS2PLA2G2ATSHRMAPK1KMT2A
SCHEMBL2002529 0.85 PLA2G2A (0.43) PLA2G2ATSHRMAPK1KMT2AALDH1A1
SCHEMBL2002690 0.83 FAAH (0.50) PLA2G2ATSHRMAPK1KMT2AALDH1A1

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-7960544-B2 Useful indole compounds IRONWOOD PHARMACEUTICALS, INC. (US) 2011-06-14 — — US disclosed