Sugi Predict

Sugi Predict / Compounds / SCHEMBL7579123

SCHEMBL7579123

SCHEMBL7579123

C=C1[C@@H](c2ccc(C(F)(F)F)cc2)[C@@](C)(c2cccc(S(C)(=O)=O)c2)NC(=N)N1C

nearest known ligand 0.37

Predicted protein targets (top 10)

geneUniProtsupporting neighboursconfidence
▸ NR1H2 P55055 12/20 0.37
▸ NR1H3 Q13133 10/20 0.37
▸ PTGS2 P35354 3/20 0.32
▸ HSD11B1 P28845 1/20 0.32
▸ RXFP1 Q9HBX9 1/20 0.31
▸ ESR1 P03372 1/20 0.31
▸ SLC6A9 P48067 1/20 0.31
▸ KCNH2 Q12809 1/20 0.31
▸ MEN1 O00255 1/20 0.31
▸ KMT2A Q03164 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
SCHEMBL7582279 0.94 NR1H2 (0.33) NR1H2NR1H3HSD11B1
SCHEMBL7557978 0.90 NR1H2 (0.38) NR1H2NR1H3PTGS2HSD11B1RXFP1
SCHEMBL13054313 0.90 NR1H2 (0.38) NR1H2NR1H3PTGS2HSD11B1RXFP1
SCHEMBL7581886 0.87 KDM1A (0.34) ESR1MEN1KMT2A
SCHEMBL7588738 0.85 PAX8 (0.31) MEN1KMT2A
SCHEMBL7588393 0.85 P2RX7 (0.34) KCNH2MEN1KMT2A
SCHEMBL7583661 0.84 PGR (0.31) KCNH2MEN1KMT2A
SCHEMBL7556803 0.83 HSD11B1 (0.34) NR1H2NR1H3HSD11B1
SCHEMBL14105059 0.83 HSD11B1 (0.34) NR1H2NR1H3HSD11B1
SCHEMBL13054244 0.83 HSD11B1 (0.34) NR1H2NR1H3HSD11B1

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-8183252-B2 Heterocyclic aspartyl protease inhibitors SCHERING CORPORATION (US) 2012-05-22 — — US disclosed