SCHEMBL20117568

SCHEMBL20117568

CC(C)(C)OC[C@@H](N[S+]([O-])Cc1ccccc1)C(=O)N[C@@H](CCc1ccccc1)C(=O)NCc1ccc(C(=N)N)cc1

nearest known ligand 0.49

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
▸ F2 P00734 13/20 0.49
▸ MASP2 O00187 2/20 0.49
▸ TMPRSS6 Q8IU80 7/20 0.44
▸ F7 P08709 1/20 0.42
▸ NFKB1 P19838 2/20 0.41
▸ PSMB5 P28074 2/20 0.41
▸ NFKB2 Q00653 2/20 0.41
▸ RELA Q04206 2/20 0.41
▸ ST14 Q9Y5Y6 1/20 0.41
▸ CTSS P25774 1/20 0.41
▸ CTSK P43235 1/20 0.41
▸ FURIN P09958 1/20 0.40
▸ PLAU P00749 1/20 0.40
▸ HPN P05981 1/20 0.40
▸ F10 P00742 1/20 0.40
▸ PLG P00747 1/20 0.40
▸ KLKB1 P03952 1/20 0.40
▸ PROC P04070 1/20 0.40

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
SCHEMBL20117448 0.89 F2 (0.55) F2MASP2TMPRSS6F7NFKB1
SCHEMBL20117569 0.88 MASP2 (0.43) F2MASP2NFKB1PSMB5NFKB2
SCHEMBL20117686 0.87 F2 (0.52) F2MASP2TMPRSS6F7NFKB1
SCHEMBL17381408 0.83 F2 (0.53) F2MASP2TMPRSS6F10PLG
SCHEMBL8347873 0.81 F2 (0.49) F2MASP2TMPRSS6F7ST14
SCHEMBL20117449 0.78 MASP2 (0.43) F2MASP2TMPRSS6NFKB1PSMB5
SCHEMBL20117685 0.77 PSMB5 (0.42) F2MASP2NFKB1PSMB5NFKB2
SCHEMBL8346207 0.77 F2 (0.50) F2MASP2TMPRSS6F7
SCHEMBL8354790 0.76 F2 (0.49) F2TMPRSS6F10PLGKLKB1
SCHEMBL8358318 0.74 F2 (0.51) F2TMPRSS6F10PLGKLKB1

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-3160939-B1 PROCESS FOR THE PRODUCTION OF A DIPEPTIDE DERIVATIVE DSM IP ASSETS BV (NL) 2018-05-02 — — EP disclosed
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