SCHEMBL4345101

SCHEMBL4345101

CC(C)CN(C[C@H]1OC(C)(C)N(C(=O)O)[C@H]1Cc1ccc(OCc2ccccn2)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2

nearest known ligand 0.42

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
LMNA P02545 6/20 0.42
HTT P42858 2/20 0.42
HSD17B10 Q99714 1/20 0.40
ALDH1A1 P00352 5/20 0.39
ABCB1 P08183 1/20 0.39
MAOB P27338 1/20 0.38
ADAMTS4 O75173 2/20 0.38
MMP2 P08253 1/20 0.38
MMP13 P45452 1/20 0.38
MMP14 P50281 1/20 0.38
ADAMTS5 Q9UNA0 1/20 0.38
MAPT P10636 3/20 0.36
GAA P10253 2/20 0.36
TSHR P16473 1/20 0.36
SMN1; SMN2 Q16637 1/20 0.36
PTGS1 P23219 1/20 0.35
PTGS2 P35354 1/20 0.35
RXFP1 Q9HBX9 1/20 0.35
NPSR1 Q6W5P4 1/20 0.35
HPGD P15428 1/20 0.34

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
SCHEMBL4347227 0.89 ADAMTS4 (0.46) LMNAHTTALDH1A1ABCB1MAOB
SCHEMBL4347107 0.88 PTGS1 (0.38) HSD17B10ALDH1A1ABCB1MAPTPTGS1
SCHEMBL4353025 0.87 ADAMTS4 (0.40) LMNAHTTALDH1A1ABCB1MAOB
SCHEMBL13617911 0.87 ABCB1 (0.52) LMNAHTTHSD17B10ALDH1A1ABCB1
SCHEMBL4344286 0.86 LMNA (0.44) LMNAHTTALDH1A1MMP2MMP13
SCHEMBL4344234 0.85 LMNA (0.39) LMNAHTTALDH1A1ABCB1ADAMTS4
SCHEMBL4344229 0.85 LMNA (0.37) LMNAHTTALDH1A1ABCB1ADAMTS4
SCHEMBL4352479 0.85 MMP13 (0.40) LMNAHTTALDH1A1ABCB1ADAMTS4
SCHEMBL4347715 0.85 LMNA (0.40) LMNAHTTALDH1A1ABCB1MAOB
SCHEMBL4352169 0.84 MAOB (0.40) LMNAHTTALDH1A1ABCB1MAOB

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 LMNA 4130/4885HTT 1847/4885HSD17B10 1281/4885
US-20090274650-A1 INHIBITORS OF ASPARTYL PROTEASE SPINT2, DNPEP, PRSS1 LMNA 4130/4885HTT 1847/4885HSD17B10 1281/4885

“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.