Sugi Predict

Sugi Predict / Compounds / Hexanoate

Hexanoate

Hexanoate

SCHEMBL2762435

CCCCCC(=O)[O-].CCOCC[N+](C)(C)CC

nearest known ligand 0.59

Full drug profile on Sugi Atlas →

Predicted protein targets (top 9)

geneUniProtsupporting neighboursconfidence
▸ BBOX1 O75936 2/20 0.59
▸ CA1 P00915 1/20 0.44
▸ FABP3 P05413 7/20 0.44
▸ DNM1 Q05193 2/20 0.40
▸ HTT P42858 1/20 0.40
▸ KMT2A Q03164 1/20 0.40
▸ NFKB1 P19838 1/20 0.39
▸ HSP90AA1 P07900 1/20 0.39
▸ RAD52 P43351 1/20 0.39

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
Octanoic Acid SCHEMBL2762321 0.98 BBOX1 (0.57) BBOX1CA1FABP3DNM1HTT
Decanoic Acid SCHEMBL2761705 0.98 BBOX1 (0.57) BBOX1CA1FABP3DNM1HTT
Heptanoate SCHEMBL2762022 0.98 BBOX1 (0.57) BBOX1CA1FABP3DNM1HTT
Dodecanoate SCHEMBL2761983 0.98 BBOX1 (0.57) BBOX1CA1FABP3DNM1HTT
Valeric Acid SCHEMBL145154 0.95 BBOX1 (0.61) BBOX1CA1FABP3DNM1HTT
Octanoic Acid SCHEMBL2762980 0.91 BBOX1 (0.49) BBOX1FABP3KMT2ANFKB1
Butyric Acid SCHEMBL144703 0.89 BBOX1 (0.55) BBOX1CA1
Hexanoate SCHEMBL2761940 0.88 BBOX1 (0.59) BBOX1CA1FABP3NFKB1
Dodecanoate SCHEMBL2762401 0.86 BBOX1 (0.57) BBOX1CA1FABP3
Octanoic Acid SCHEMBL2761784 0.86 BBOX1 (0.57) BBOX1CA1FABP3

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 2 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
WO-2010136105-A2 AMMONIUMCARBOXYLATES MERCK PATENT GMBH (DE) 2010-12-02 — — WO claimed
WO-2010136105-A2 AMMONIUMCARBOXYLATES MERCK PATENT GMBH (DE) 2010-12-02 — — WO disclosed