SCHEMBL9988889

SCHEMBL9988889

COc1ccc(-n2nc(CCC(=O)O)cc2-c2cccc([N+](=O)[O-])c2)cc1

nearest known ligand 0.66

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
RXRA P19793 7/20 0.66
RXRB P28702 7/20 0.66
RXRG P48443 7/20 0.66
PTGS2 P35354 2/20 0.52
ALOX5 P09917 1/20 0.52
RPA1 P27694 1/20 0.49
CA1 P00915 2/20 0.48
CA2 P00918 2/20 0.48
CA9 Q16790 2/20 0.48
FABP3 P05413 1/20 0.48
FABP4 P15090 1/20 0.48
SLC16A3 O15427 2/20 0.48
SLC16A1 P53985 2/20 0.48
MCTS1 Q9ULC4 2/20 0.48
CCKAR P32238 5/20 0.47

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
SCHEMBL9999143 0.85 RXRA (0.69) RXRARXRBRXRGPTGS2ALOX5
SCHEMBL9695677 0.80 RXRA (0.74) RXRARXRBRXRGPTGS2ALOX5
Hydrochloric Acid SCHEMBL9466114 0.80 RXRA (0.68) RXRARXRBRXRGPTGS2ALOX5
SCHEMBL5393447 0.79 RXRA (0.84) RXRARXRBRXRGPTGS2ALOX5
SCHEMBL23645857 0.78 PTGS2 (0.56) RXRARXRBRXRGPTGS2ALOX5
SCHEMBL23645909 0.77 ALOX5 (0.58) RXRARXRBRXRGPTGS2ALOX5
SCHEMBL14445463 0.74 RXRA (0.78) RXRARXRBRXRGPTGS2ALOX5
SCHEMBL4014121 0.74 CCKAR (0.71) PTGS2RPA1CA1CA2CA9
SCHEMBL9989355 0.73 MALT1 (0.62) RXRARXRBRXRGPTGS2ALOX5
SCHEMBL9989245 0.72 MAPT (0.52) RXRARXRBRXRGPTGS2ALOX5

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
WO-2011161615-A1 5-LIPOXYGENASE INHIBITORS RANBAXY LABORATORIES LIMITED (IN) 2011-12-29 WO disclosed