Sugi Predict

Sugi Predict / Compounds / SCHEMBL8540628

SCHEMBL8540628

SCHEMBL8540628

C[C@@H](n1ccn(-c2ccc(OCC(F)(F)C(F)F)cc2)c1=O)[C@@](O)(Cc1nc[nH]n1)c1ccccc1F

nearest known ligand 0.32

Predicted protein targets (top 8)

geneUniProtsupporting neighboursconfidence
▸ ACACB O00763 1/20 0.32
▸ MMP13 P45452 1/20 0.31
▸ MMP14 P50281 1/20 0.31
▸ PPARD Q03181 1/20 0.30
▸ PPARA Q07869 1/20 0.30
▸ HTT P42858 1/20 0.30
▸ KMT2A Q03164 1/20 0.30
▸ SMN1; SMN2 Q16637 1/20 0.30

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
SCHEMBL8105299 0.87 ACACB (0.34) ACACBPPARDPPARAHTTKMT2A
SCHEMBL8105302 0.87 ACACB (0.34) ACACBPPARDPPARAHTTKMT2A
SCHEMBL8107272 0.83 HTT (0.33) ACACBPPARDPPARAHTTKMT2A
SCHEMBL8107270 0.83 HTT (0.33) ACACBPPARDPPARAHTTKMT2A
SCHEMBL8106895 0.83 ACACB (0.32) ACACBMMP13MMP14PPARDPPARA
SCHEMBL8106891 0.83 ACACB (0.32) ACACBMMP13MMP14PPARDPPARA
SCHEMBL8097537 0.81 CYP3A4 (0.42) ACACBPPARDPPARAHTTKMT2A
SCHEMBL8111206 0.81 CYP3A4 (0.42) ACACBPPARDPPARAHTTKMT2A
SCHEMBL8105694 0.77 CYP3A4 (0.36) ACACBHTT
SCHEMBL8105698 0.77 CYP3A4 (0.36) ACACBHTT

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
EP-0657449-B1 Azole compounds, their production and use as antifungal agents TAKEDA CHEMICAL INDUSTRIES LTD (JP) 1998-04-08 — — EP disclosed