SCHEMBL2000003

SCHEMBL2000003

COc1cc2c(CC(=O)O)c(C)n(Cc3cccc(Br)c3)c2cc1Cl

nearest known ligand 0.61

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
PLA2G2A P14555 13/20 0.61
PLA2G1B P04054 1/20 0.58
PTGS2 P35354 2/20 0.57
PTGS1 P23219 1/20 0.54
LMNA P02545 2/20 0.53
CYP1A2 P05177 2/20 0.53
CYP3A4 P08684 2/20 0.53
CYP2C9 P11712 2/20 0.53
TSHR P16473 2/20 0.53
CYP2C19 P33261 2/20 0.53
PMP22 Q01453 2/20 0.53
MEN1 O00255 1/20 0.53
RGS12 O14924 1/20 0.53
ALDH1A1 P00352 1/20 0.53
MAPT P10636 1/20 0.53
PKM P14618 1/20 0.53
NFKB1 P19838 1/20 0.53
MAPK1 P28482 1/20 0.53
GNAI1 P63096 1/20 0.53
KMT2A Q03164 1/20 0.53

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
SCHEMBL2460905 0.91 PLA2G2A (0.69) PLA2G2APLA2G1BPTGS2PTGS1LMNA
SCHEMBL2004519 0.90 PLA2G2A (0.61) PLA2G2APLA2G1BPTGS2PTGS1LMNA
SCHEMBL2003782 0.90 PTGS2 (0.70) PLA2G2APLA2G1BPTGS2PTGS1LMNA
SCHEMBL2005104 0.87 PLA2G2A (0.59) PLA2G2APLA2G1BPTGS2PTGS1LMNA
SCHEMBL2004745 0.86 LMNA (0.60) PLA2G2APLA2G1BPTGS2PTGS1LMNA
SCHEMBL12255190 0.86 PLA2G2A (0.55) PLA2G2APLA2G1BPTGS2PTGS1LMNA
SCHEMBL2003800 0.86 LMNA (0.71) PLA2G2APLA2G1BPTGS2PTGS1LMNA
SCHEMBL5444206 0.86 LMNA (0.62) PLA2G2APLA2G1BPTGS2PTGS1LMNA
SCHEMBL2007391 0.85 PLA2G2A (0.56) PLA2G2APLA2G1BPTGS2PTGS1LMNA
SCHEMBL4815562 0.85 PLA2G2A (0.56) PLA2G2APLA2G1BPTGS2PTGS1LMNA

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
CN-102850324-A Indole compounds MICROBIA INC 2013-01-02 CN disclosed
US-7960544-B2 Useful indole compounds IRONWOOD PHARMACEUTICALS, INC. (US) 2011-06-14 US disclosed