SCHEMBL4356237

SCHEMBL4356237

CC(C)CN(C[C@@H](O)[C@H](Cc1ccc(OCc2ccccn2)cc1)NC(=O)O)S(=O)(=O)c1ccc([N+](=O)[O-])cc1

nearest known ligand 0.49

Predicted protein targets (top 7)

geneUniProtsupporting neighboursconfidence
SPPL2A Q8TCT8 1/20 0.48
MAOB P27338 1/20 0.46
ADAMTS4 O75173 1/20 0.46
MMP2 P08253 1/20 0.46
MMP13 P45452 1/20 0.46
MMP14 P50281 1/20 0.46
ADAMTS5 Q9UNA0 1/20 0.46

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
SCHEMBL4356243 1.00 SPPL2A (0.48) SPPL2AMAOBADAMTS4MMP2MMP13
SCHEMBL4349846 0.91 MLNR (0.54) SPPL2AMAOBADAMTS4MMP2MMP13
SCHEMBL4349850 0.91 MLNR (0.54) SPPL2AMAOBADAMTS4MMP2MMP13
SCHEMBL4346988 0.91 ADAMTS4 (0.56) SPPL2AADAMTS4MMP2MMP13MMP14
SCHEMBL4346985 0.91 ADAMTS4 (0.56) SPPL2AADAMTS4MMP2MMP13MMP14
SCHEMBL13617770 0.91 SPPL2A (0.47) SPPL2AMMP2MMP13
SCHEMBL4341210 0.87 ABCB1 (0.55) SPPL2AADAMTS4MMP2MMP13MMP14
SCHEMBL4341207 0.87 ABCB1 (0.55) SPPL2AADAMTS4MMP2MMP13MMP14
SCHEMBL2906364 0.85 SPPL2A (0.56) SPPL2A
SCHEMBL2906368 0.85 SPPL2A (0.56) SPPL2A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8455497-B2 Inhibitors of aspartyl protease VERTEX PHARMACEUTICALS INCORPORATED (US) 2013-06-04 US disclosed
US-20090274650-A1 INHIBITORS OF ASPARTYL PROTEASE VERTEX PHARMACEUTICALS INCORPORATED 2009-11-05 US disclosed
EP-1194404-B1 INHIBITORS OF ASPARTYL PROTEASE VERTEX PHARMA (US) 2006-05-03 EP disclosed
US-6878728-B1 Inhibitors of aspartyl protease VERTEX PHARMACEUTICAL INCORPORATED (US) 2005-04-12 US disclosed
US-20040122000-A1 Inhibitors of aspartyl protease VERTEX PHARMACEUTICALS INCORPORATED. 2004-06-24 US disclosed

Patent text — is the patent's own abstract consistent with the prediction?

For each of this compound's patents that has machine-readable text (2 of them — usually the abstract, not the full specification), we ask MedCPT which protein the text reads most about, and where the chemistry-predicted target lands among 4885 human targets. A high rank means the patent's own wording is consistent with the prediction — a weak, independent signal, not proof of activity.

PatentTitleText reads most aboutPredicted target · text-rank
US-20040122000-A1 Inhibitors of aspartyl protease SPINT2, DNPEP, PRSS1 SPPL2A 93/4885MAOB 4144/4885ADAMTS4 508/4885
US-20090274650-A1 INHIBITORS OF ASPARTYL PROTEASE SPINT2, DNPEP, PRSS1 SPPL2A 93/4885MAOB 4144/4885ADAMTS4 508/4885

“Text reads most about” is the patent abstract's nearest protein in MedCPT space (background-debiased). Only ~1.4% of patents have machine-readable text, so most compounds won't have this panel.