SCHEMBL6581785

SCHEMBL6581785

CC(C)CN(CC(=O)O)C(=O)OCc1ccccc1

nearest known ligand 0.50

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 5/20 0.47
CCR6 P51684 1/20 0.46
PAX8 Q06710 1/20 0.46
FPR1 P21462 1/20 0.46
HSD17B10 Q99714 1/20 0.46
MAOB P27338 1/20 0.44
CTSB P07858 1/20 0.43
MAPK1 P28482 1/20 0.42
L3MBTL1 Q9Y468 1/20 0.42
SLC6A2 P23975 1/20 0.42
SLC6A3 Q01959 1/20 0.42
KMT2A Q03164 1/20 0.42
TDP1 Q9NUW8 1/20 0.42
ABCB1 P08183 1/20 0.41
MAPT P10636 1/20 0.41
HPGD P15428 1/20 0.41
CTSK P43235 2/20 0.41
ADAMTS4 O75173 1/20 0.41
MMP2 P08253 1/20 0.41
MMP13 P45452 1/20 0.41

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
SCHEMBL13494184 0.87 ALDH1A1 (0.44) ALDH1A1CCR6PAX8MAOBMAPK1
SCHEMBL4693168 0.86 CCR6 (0.45) ALDH1A1CCR6PAX8MAOBCTSB
SCHEMBL801192 0.86 CCR6 (0.54) ALDH1A1CCR6PAX8MAPK1L3MBTL1
SCHEMBL1850525 0.86 ALDH1A1 (0.45) ALDH1A1CCR6PAX8MAOBMAPK1
SCHEMBL27736805 0.85 ALDH1A1 (0.47) ALDH1A1CCR6PAX8FPR1HSD17B10
SCHEMBL13661128 0.84 CCR6 (0.51) ALDH1A1CCR6PAX8FPR1HSD17B10
SCHEMBL5729903 0.83 ALDH1A1 (0.43) ALDH1A1CCR6PAX8HSD17B10MAOB
SCHEMBL11298253 0.83 ALDH1A1 (0.51) ALDH1A1CCR6PAX8MAPK1L3MBTL1
SCHEMBL7261985 0.82 ABCB1 (0.43) ALDH1A1CCR6PAX8MAOBMAPK1
SCHEMBL4692471 0.82 ALDH1A1 (0.54) ALDH1A1CCR6PAX8MAOBMAPK1

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-20040180927-A1 Inhibitors of cysteine protease SMITHKLINE BEECHAM CORPORATION 2004-09-16 US disclosed
EP-0936912-B1 INHIBITORS OF CYSTEINE PROTEASE SMITHKLINE BEECHAM CORP (US) 2004-02-11 EP disclosed
US-20020128476-A1 Inhibitors of cysteine protease SMITHKLINE BEECHAM CORPORATION 2002-09-12 US disclosed
EP-0936912-A4 INHIBITORS OF CYSTEINE PROTEASE SMITHKLINE BEECHAM CORP (US) 1999-10-13 EP disclosed
EP-0936912-A1 INHIBITORS OF CYSTEINE PROTEASE SMITHKLINE BEECHAM CORPORATION (US) 1999-08-25 EP disclosed
WO-1998005336-A1 INHIBITORS OF CYSTEINE PROTEASE SMITHKLINE BEECHAM CORPORATION (US) 1998-02-12 WO 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-20040180927-A1 Inhibitors of cysteine protease CTSK, CTSZ, CTSS ALDH1A1 1682/4885CCR6 1616/4885PAX8 4125/4885
US-20020128476-A1 Inhibitors of cysteine protease CTRC, RCE1, CTRL ALDH1A1 1876/4885CCR6 118/4885PAX8 4849/4885

“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.