SCHEMBL9149222

SCHEMBL9149222

COc1cc(C2NC(C(=O)O)CS2)ccc1OCC(=O)NCCO[N+](=O)[O-]

nearest known ligand 0.53

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
▸ ALDH1A1 P00352 7/20 0.53
▸ ALOX15 P16050 2/20 0.53
▸ PKM P14618 1/20 0.46
▸ KDM4E B2RXH2 4/20 0.45
▸ MAPT P10636 4/20 0.41
▸ HSD17B10 Q99714 2/20 0.40
▸ POLB P06746 1/20 0.40
▸ HRH3 Q9Y5N1 1/20 0.39
▸ S1PR3 Q99500 2/20 0.38
▸ TTR P02766 1/20 0.37
▸ L3MBTL1 Q9Y468 1/20 0.36
▸ HPGD P15428 1/20 0.36

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
SCHEMBL9155142 0.85 ALDH1A1 (0.57) ALDH1A1ALOX15PKMKDM4EMAPT
SCHEMBL9153206 0.81 KMT2A (0.39) ALDH1A1ALOX15PKMKDM4EMAPT
SCHEMBL13236204 0.78 ALDH1A1 (0.64) ALDH1A1ALOX15PKMKDM4EMAPT
SCHEMBL9153024 0.77 ALDH1A1 (0.57) ALDH1A1ALOX15PKMKDM4EMAPT
SCHEMBL9505295 0.76 PKM (0.64) ALDH1A1ALOX15PKMKDM4EMAPT
SCHEMBL7543877 0.76 MAPT (0.49) ALDH1A1KDM4EMAPTPOLBHPGD
SCHEMBL9152872 0.76 ALDH1A1 (0.66) ALDH1A1KDM4EMAPTHSD17B10POLB
SCHEMBL9148866 0.75 TTR (0.53) ALDH1A1ALOX15PKMKDM4EMAPT
SCHEMBL8846863 0.74 HSD17B10 (0.70) ALDH1A1PKMMAPTHSD17B10L3MBTL1
SCHEMBL9149091 0.73 HRH3 (0.61) ALDH1A1ALOX15PKMKDM4EMAPT

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-5385922-A Cardiovascular and gastrointestinal disorders; antiischemic and cardiotonic agents CEDONA PHARMACEUTICALS B.V. (NL) 1995-01-31 — — US disclosed
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