Hexanoate

Hexanoate

SCHEMBL29036122

CCCCCC(=O)O.NCCCOc1cc(OCCCN)cc(C(N)=O)c1

nearest known ligand 0.55

Full drug profile on Sugi Atlas →

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ PLA2G2A P14555 2/20 0.55
▸ BLM P54132 1/20 0.46
▸ PLA2G4B P0C869 2/20 0.45
▸ AKR1B1 P15121 1/20 0.43
▸ GAA P10253 1/20 0.43
▸ L3MBTL1 Q9Y468 1/20 0.43
▸ ITGB3 P05106 1/20 0.43
▸ ITGA2B P08514 1/20 0.43
▸ CSF3R Q99062 1/20 0.43
▸ CNR1 P21554 1/20 0.43
▸ CNR2 P34972 1/20 0.43
▸ PPARG P37231 6/20 0.42
▸ PPARD Q03181 6/20 0.42
▸ PPARA Q07869 6/20 0.42
▸ HDAC11 Q96DB2 5/20 0.42
▸ TSHR P16473 4/20 0.42
▸ GPR84 Q9NQS5 4/20 0.42
▸ ALDH1A1 P00352 2/20 0.42
▸ TLR2 O60603 2/20 0.42
▸ TDP1 Q9NUW8 2/20 0.42

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
SCHEMBL5036891 0.84 PLA2G2A (0.46) PLA2G2ACSF3RTSHR
SCHEMBL5086980 0.82 PLA2G2A (0.73) PLA2G2ABLMPLA2G4BGAATSHR
SCHEMBL14763514 0.82 PLA2G2A (0.73) PLA2G2ABLMPLA2G4BGAATSHR
SCHEMBL11695455 0.82 PLA2G2A (0.73) PLA2G2ABLMPLA2G4BGAATSHR
SCHEMBL17414620 0.82 PLA2G2A (0.62) PLA2G2ABLMPLA2G4BGAATSHR
Hydrochloric Acid SCHEMBL5005668 0.81 PLA2G2A (0.71) PLA2G2ABLMPLA2G4BGAATSHR
SCHEMBL15977059 0.79 PLA2G2A (0.57) PLA2G2APLA2G4BGAATSHR
SCHEMBL6836738 0.77 PLA2G2A (0.54) PLA2G2AL3MBTL1TSHRALDH1A1MEN1
SCHEMBL4368371 0.76 PARP10 (0.46) PLA2G2ATSHRALDH1A1MEN1ESR1
SCHEMBL9168399 0.74 PLA2G2A (0.60) PLA2G2ABLMPLA2G4BGAATSHR

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-116444407-A Compound containing clustered disulfide bond unit and synthesis method and application thereof 南通大学 2023-07-18 — — CN disclosed
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