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Sugi Predict / Compounds / SCHEMBL20179719

SCHEMBL20179719

SCHEMBL20179719

CCCCCCC[C@H]1CC[C@H](CC(=O)N(CCC)[C@@H](CC(C)C2=N[C@@H](C)[C@H](c3ccccc3)O2)C(=S)NCc2cccs2)CC1

nearest known ligand 0.37

Predicted protein targets (top 5)

geneUniProtsupporting neighboursconfidence
▸ F12 P00748 16/20 0.37
▸ MEN1 O00255 2/20 0.31
▸ KMT2A Q03164 2/20 0.31
▸ HPGD P15428 1/20 0.31
▸ ALDH1A1 P00352 1/20 0.31

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
SCHEMBL20179716 0.81 GPR88 (0.34) F12MEN1KMT2AHPGDALDH1A1
SCHEMBL20179718 0.75 F12 (0.31) F12ALDH1A1
SCHEMBL20179720 0.72 GPR88 (0.35) F12KMT2AHPGDALDH1A1
SCHEMBL20179646 0.61 GAA (0.43) MEN1KMT2AHPGDALDH1A1
SCHEMBL20179645 0.58 GPR88 (0.41) MEN1KMT2AHPGDALDH1A1
SCHEMBL20179732 0.57 USP2 (0.45) MEN1KMT2AHPGDALDH1A1
SCHEMBL27733090 0.57 GAA (0.41) MEN1KMT2AHPGDALDH1A1
SCHEMBL27753473 0.57 GAA (0.41) MEN1KMT2AHPGDALDH1A1
SCHEMBL6076695 0.56 KMT2A (0.66) MEN1KMT2AHPGDALDH1A1
SCHEMBL9784530 0.55 USP2 (0.82) MEN1KMT2AHPGDALDH1A1

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
WO-2018093695-A1 FACTOR XIIa INHIBITORS MERCK SHARP & DOHME CORP. (US) 2018-05-24 — — WO disclosed