SCHEMBL464764

SCHEMBL464764

CC(C)CN(C[C@@H](O)[C@@H](N)Cc1ccc(OCc2ccccc2)cc1)S(=O)(=O)c1ccc2c(c1)OCO2

nearest known ligand 0.59

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
SPPL2A Q8TCT8 3/20 0.59
ADAMTS4 O75173 1/20 0.49
MMP2 P08253 1/20 0.49
MMP13 P45452 1/20 0.49
MMP14 P50281 1/20 0.49
ADAMTS5 Q9UNA0 1/20 0.49
ABCB1 P08183 1/20 0.49
KEAP1 Q14145 1/20 0.46
ALDH1A1 P00352 1/20 0.46
MAOB P27338 1/20 0.44
PSEN1 P49768 1/20 0.43
PSEN2 P49810 1/20 0.43
APH1B Q8WW43 1/20 0.43
NCSTN Q92542 1/20 0.43
APH1A Q96BI3 1/20 0.43
PSENEN Q9NZ42 1/20 0.43

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
SCHEMBL6061183 1.00 SPPL2A (0.59) SPPL2AADAMTS4MMP2MMP13MMP14
SCHEMBL4973149 0.91 SPPL2A (0.69) SPPL2AKEAP1ALDH1A1PSEN1PSEN2
SCHEMBL4787816 0.91 SPPL2A (0.69) SPPL2AKEAP1ALDH1A1PSEN1PSEN2
SCHEMBL4911178 0.89 SPPL2A (0.66) SPPL2AABCB1ALDH1A1PSEN1PSEN2
SCHEMBL4345123 0.87 ABCB1 (0.58) SPPL2AADAMTS4MMP2MMP13MMP14
SCHEMBL4345120 0.87 ABCB1 (0.58) SPPL2AADAMTS4MMP2MMP13MMP14
SCHEMBL4340061 0.87 SPPL2A (0.51) SPPL2AABCB1ALDH1A1
SCHEMBL4346699 0.87 SPPL2A (0.50) SPPL2AABCB1ALDH1A1PSEN1PSEN2
SCHEMBL1058892 0.87 SPPL2A (0.67) SPPL2AADAMTS4MMP2MMP13MMP14
SCHEMBL13617810 0.85 SPPL2A (0.56) SPPL2AABCB1

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 11 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-8455497-B2 Inhibitors of aspartyl protease VERTEX PHARMACEUTICALS INCORPORATED (US) 2013-06-04 US disclosed
US-8455497-B2 Inhibitors of aspartyl protease VERTEX PHARMACEUTICALS INCORPORATED (US) 2013-06-04 US disclosed
EP-1686113-B1 Inhibitors of aspartyl protease VERTEX PHARMA (US) 2011-11-23 EP disclosed
US-20090274650-A1 INHIBITORS OF ASPARTYL PROTEASE VERTEX PHARMACEUTICALS INCORPORATED 2009-11-05 US disclosed
US-20090274650-A1 INHIBITORS OF ASPARTYL PROTEASE VERTEX PHARMACEUTICALS INCORPORATED 2009-11-05 US disclosed
US-20090274650-A1 INHIBITORS OF ASPARTYL PROTEASE VERTEX PHARMACEUTICALS INCORPORATED 2009-11-05 US disclosed
EP-1686113-A1 Inhibitors of aspartyl protease Vertex Pharmaceuticals Incorporated (US) 2006-08-02 EP 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 93/4885ADAMTS4 508/4885MMP2 279/4885
US-20090274650-A1 INHIBITORS OF ASPARTYL PROTEASE SPINT2, DNPEP, PRSS1 SPPL2A 93/4885ADAMTS4 508/4885MMP2 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.