SCHEMBL5122829

SCHEMBL5122829

COC(=O)[C@H](Cc1cccc(Br)c1)NC(=O)OCc1ccccc1

nearest known ligand 0.61

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 3/20 0.59
ALOX15 P16050 1/20 0.59
KYNU Q16719 1/20 0.55
CTSB P07858 3/20 0.54
CTSS P25774 3/20 0.54
CTSL P07711 2/20 0.54
CTSK P43235 2/20 0.54
CYP3A4 P08684 3/20 0.53
TSHR P16473 3/20 0.53
TACR1 P25103 2/20 0.52
MEN1 O00255 1/20 0.51
MAPT P10636 1/20 0.51
KMT2A Q03164 1/20 0.51

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
SCHEMBL16224709 1.00 ALDH1A1 (0.59) ALDH1A1ALOX15KYNUCTSBCTSS
SCHEMBL22636059 0.93 TYR (0.56) ALDH1A1ALOX15CTSBCTSSCTSL
SCHEMBL22636060 0.93 TYR (0.56) ALDH1A1ALOX15CTSBCTSSCTSL
SCHEMBL22636227 0.90 ITGB3 (0.55) ALDH1A1ALOX15CTSBCTSSCTSL
SCHEMBL13536730 0.90 ITGB3 (0.55) ALDH1A1ALOX15CTSBCTSSCTSL
SCHEMBL32677013 0.89 CTSB (0.54) ALDH1A1CTSBCTSSCTSLCTSK
SCHEMBL19748691 0.89 CTSB (0.54) ALDH1A1CTSBCTSSCTSLCTSK
SCHEMBL13536741 0.88 ALDH1A1 (0.61) ALDH1A1ALOX15KYNUCTSBCTSS
SCHEMBL14623159 0.88 ALDH1A1 (0.61) ALDH1A1ALOX15KYNUCTSBCTSS
SCHEMBL32677070 0.88 CTSB (0.51) ALDH1A1CTSBCTSSCTSKTSHR

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20080096942-A1 Substituted Hydroxyethylamines ELAN PHARMACEUTICALS, INC. 2008-04-24 US disclosed
US-20080096942-A1 Substituted Hydroxyethylamines ELAN PHARMACEUTICALS, INC. 2008-04-24 US disclosed
US-20080096942-A1 Substituted Hydroxyethylamines ELAN PHARMACEUTICALS, INC. 2008-04-24 US disclosed
US-7312360-B2 Substituted hydroxyethylamines ELAN PHARMACEUTICALS, INC. (US) 2007-12-25 US disclosed
US-7312360-B2 Substituted hydroxyethylamines ELAN PHARMACEUTICALS, INC. (US) 2007-12-25 US disclosed
US-7312360-B2 Substituted hydroxyethylamines ELAN PHARMACEUTICALS, INC. (US) 2007-12-25 US disclosed
EP-1453788-A1 SUBSTITUTED HYDROXYETHYLAMINES Elan Pharmaceuticals, Inc. (US) 2004-09-08 EP disclosed
US-20040044072-A1 Substituted hydroxyethylamines PHARMACIA & UPJOHN COMPANY 2004-03-04 US disclosed
WO-2003050073-A1 SUBSTITUTED HYDROXYETHYLAMINES ELAN PHARMACEUTICALS, INC. (US) 2003-06-19 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-20080096942-A1 Substituted Hydroxyethylamines BACE1, BACE2, MME ALDH1A1 2044/4885ALOX15 3455/4885KYNU 1631/4885
US-20040044072-A1 Substituted hydroxyethylamines BACE1, BACE2, PSEN1 ALDH1A1 1482/4885ALOX15 3259/4885KYNU 1563/4885

“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.