SCHEMBL28800440

SCHEMBL28800440

CC=CC(=O)OCC(=O)c1ccc(C[SH](=O)=O)nc1

nearest known ligand 0.39

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
▸ L3MBTL1 Q9Y468 3/20 0.39
▸ MAPT P10636 2/20 0.39
▸ RAB9A P51151 2/20 0.39
▸ KMT2A Q03164 2/20 0.38
▸ MEN1 O00255 1/20 0.38
▸ EPHX2 P34913 1/20 0.34
▸ POLB P06746 2/20 0.34
▸ TSHR P16473 1/20 0.34
▸ ALDH1A1 P00352 2/20 0.33
▸ LMNA P02545 1/20 0.33
▸ KDM4E B2RXH2 1/20 0.33
▸ TDP1 Q9NUW8 1/20 0.32

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
SCHEMBL27839079 0.77 RAB9A (0.45) L3MBTL1MAPTRAB9ATSHRALDH1A1
SCHEMBL28006758 0.76 MAPT (0.40) L3MBTL1MAPTRAB9AKMT2AMEN1
SCHEMBL9595833 0.71 KMT2A (0.57) L3MBTL1MAPTRAB9AKMT2AMEN1
SCHEMBL9595837 0.71 KMT2A (0.57) L3MBTL1MAPTRAB9AKMT2AMEN1
SCHEMBL27694823 0.62 ESR1 (0.44) —
SCHEMBL15255316 0.62 CCR1 (0.43) MAPTRAB9AALDH1A1KDM4E
SCHEMBL6523092 0.61 MAPT (0.61) L3MBTL1MAPTRAB9AKMT2AMEN1
SCHEMBL10066762 0.60 MAPT (0.44) L3MBTL1MAPTRAB9AKMT2AMEN1
SCHEMBL10024386 0.59 GSTP1 (0.39) MAPTRAB9APOLBALDH1A1LMNA
SCHEMBL22042315 0.59 GSTP1 (0.39) MAPTRAB9APOLBALDH1A1LMNA

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
CN-102858338-A Pharmaceutical compositions for the treatment of pain and other indications MERCK SHARP & DOHME 2013-01-02 — — CN disclosed
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