SCHEMBL9780250

SCHEMBL9780250

COC(=O)CC(C)C(=O)c1ccc([S+](C)[O-])cc1

nearest known ligand 0.35

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
KCNA5 P22460 1/20 0.35
USP2 O75604 1/20 0.34
F2 P00734 1/20 0.34
F10 P00742 1/20 0.34
PRSS1 P07477 1/20 0.34
TDP1 Q9NUW8 2/20 0.34
MAPT P10636 2/20 0.34
RAB9A P51151 1/20 0.34
GAA P10253 1/20 0.33
HDAC3 O15379 1/20 0.33
HDAC4 P56524 1/20 0.33
HDAC1 Q13547 1/20 0.33
HDAC7 Q8WUI4 1/20 0.33
HDAC2 Q92769 1/20 0.33
HDAC10 Q969S8 1/20 0.33
HDAC11 Q96DB2 1/20 0.33
HDAC8 Q9BY41 1/20 0.33
HDAC6 Q9UBN7 1/20 0.33
HDAC9 Q9UKV0 1/20 0.33
HDAC5 Q9UQL6 1/20 0.33

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
SCHEMBL9734549 0.80 CA1 (0.48) KCNA5TDP1ALDH1A1L3MBTL1LMNA
SCHEMBL9780181 0.78 KCNA5 (0.38) KCNA5USP2F2F10PRSS1
SCHEMBL9733728 0.78 ALDH1A1 (0.51) TDP1HDAC3HDAC4HDAC1HDAC7
SCHEMBL8535929 0.78 KCNA5 (0.49) KCNA5USP2TDP1MAPTALDH1A1
SCHEMBL8820375 0.77 MAPT (0.56) TDP1MAPTRAB9AGAAALDH1A1
SCHEMBL9735344 0.76 PLK1 (0.45) MAPTGAAALDH1A1LMNAMEN1
SCHEMBL9057225 0.75 HSD17B10 (0.50) TDP1MAPTGAAALDH1A1L3MBTL1
SCHEMBL9780324 0.73 ALDH1A1 (0.40) KCNA5F2F10PRSS1MAPT
SCHEMBL3652597 0.72 CA1 (0.55) TDP1MAPTRAB9AALDH1A1L3MBTL1
SCHEMBL10793688 0.72 ALDH1A1 (0.38) ALDH1A1CYP1A2

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-4990526-A Skin disorders, antiallergens, antiinflammatory agents MERCK FROSST CANADA, INC. (CA) 1991-02-05 US disclosed