SCHEMBL12709155

SCHEMBL12709155

CC(C)(CCC#N)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)S(=O)(=O)c1cccc([N+](=O)[O-])c1

nearest known ligand 0.44

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
SPPL2A Q8TCT8 1/20 0.44
MMP1 P03956 2/20 0.42
MMP2 P08253 2/20 0.42
MMP9 P14780 2/20 0.42
MMP8 P22894 2/20 0.42
MMP13 P45452 2/20 0.42
ALOX5 P09917 1/20 0.42
PSEN1 P49768 2/20 0.41
PSEN2 P49810 2/20 0.41
APH1B Q8WW43 2/20 0.41
NCSTN Q92542 2/20 0.41
APH1A Q96BI3 2/20 0.41
PSENEN Q9NZ42 2/20 0.41
KLK5 Q9Y337 2/20 0.41
MAPT P10636 1/20 0.41
MAPK1 P28482 1/20 0.41
SMN1; SMN2 Q16637 1/20 0.41
CTSS P25774 3/20 0.39
CTSB P07858 2/20 0.39
CTSK P43235 2/20 0.39

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
SCHEMBL1602660 0.92 MAPT (0.43) SPPL2AMMP1MMP2MMP9MMP8
SCHEMBL1602661 0.92 MAPT (0.43) SPPL2AMMP1MMP2MMP9MMP8
SCHEMBL12709447 0.91 SPPL2A (0.46) SPPL2AMMP1MMP2MMP9MMP8
SCHEMBL5770753 0.89 SPPL2A (0.45) SPPL2APSEN1PSEN2APH1BNCSTN
SCHEMBL12709200 0.88 SPPL2A (0.44) SPPL2APSEN1PSEN2APH1BNCSTN
SCHEMBL12709310 0.88 SPPL2A (0.44) SPPL2APSEN1PSEN2APH1BNCSTN
SCHEMBL12734554 0.87 SPPL2A (0.43) SPPL2APSEN1PSEN2APH1BNCSTN
SCHEMBL12734573 0.87 SPPL2A (0.46) SPPL2APSEN1PSEN2APH1BNCSTN
SCHEMBL12709796 0.86 SPPL2A (0.42) SPPL2AMMP1MMP2MMP9MMP8
SCHEMBL1602764 0.85 PSEN1 (0.46) PSEN1PSEN2APH1BNCSTNAPH1A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7919523-B2 Inhibitors of aspartyl protease VERTEX PHARMACEUTICALS, INC. (US) 2011-04-05 US disclosed
US-20090042973-A1 Inhibitors of aspartyl protease VERTEX PHARMACEUTICALS INCORPORATED 2009-02-12 US disclosed
US-7442718-B2 Inhibitors of aspartyl protease VERTEX PHARMACEUTICALS INCORPORATED (US) 2008-10-28 US disclosed
US-7442718-B2 Inhibitors of aspartyl protease VERTEX PHARMACEUTICALS INCORPORATED (US) 2008-10-28 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 (1 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-20090042973-A1 Inhibitors of aspartyl protease SPINT2, DNPEP, PRSS1 SPPL2A 93/4885MMP1 665/4885MMP2 279/4885

“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.