SCHEMBL4352382

SCHEMBL4352382

NC[C@@H](O)[C@](Cc1ccccc1)(Cc1ccc(OCc2ccccc2)cc1)NC(=O)O

nearest known ligand 0.50

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
LTA4H P09960 4/20 0.50
LAP3 P28838 1/20 0.48
PARP10 Q53GL7 1/20 0.48
MAOB P27338 2/20 0.48
FFAR1 O14842 1/20 0.47
FFAR4 Q5NUL3 1/20 0.47
NR4A1 P22736 1/20 0.47
NR4A2 P43354 1/20 0.47
NR4A3 Q92570 1/20 0.47
MAPT P10636 2/20 0.47
GAA P10253 1/20 0.47
MAOA P21397 1/20 0.47
RAB9A P51151 1/20 0.47
SMN1; SMN2 Q16637 1/20 0.47
L3MBTL1 Q9Y468 1/20 0.47
ALDH1A1 P00352 1/20 0.46
SIRT2 Q8IXJ6 1/20 0.45

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
SCHEMBL5327317 0.78 KDM4E (0.60) PARP10MAOBFFAR1FFAR4NR4A1
SCHEMBL3725498 0.72 KDM4E (0.51) MAOBFFAR1FFAR4NR4A1NR4A2
SCHEMBL26633561 0.72 BCHE (0.67) FFAR1FFAR4NR4A1NR4A2NR4A3
Hydrochloric Acid SCHEMBL29663962 0.72 MAOB (0.57) LTA4HPARP10MAOBFFAR1FFAR4
SCHEMBL4743524 0.72 CYP3A4 (0.48) MAPTRAB9ASMN1; SMN2ALDH1A1
SCHEMBL3594929 0.72 CYP3A4 (0.48) MAPTRAB9ASMN1; SMN2ALDH1A1
SCHEMBL25152953 0.71 MAOB (0.60) LTA4HLAP3PARP10MAOBFFAR1
SCHEMBL29162424 0.71 MAOB (0.60) LTA4HLAP3PARP10MAOBFFAR1
SCHEMBL7369711 0.71 MAPT (0.62) LTA4HPARP10MAOBFFAR1FFAR4
SCHEMBL9079869 0.70 BLM (0.62) PARP10MAOBFFAR1FFAR4NR4A1

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 6 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-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 LTA4H 2193/4885LAP3 125/4885PARP10 580/4885
US-20090274650-A1 INHIBITORS OF ASPARTYL PROTEASE SPINT2, DNPEP, PRSS1 LTA4H 2193/4885LAP3 125/4885PARP10 580/4885

“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.