SCHEMBL4700431

SCHEMBL4700431

COc1ccc(COC(=O)[C@H](CC(C)C)Nc2nn(C(=O)OC(C)(C)C)cc2Br)cc1

nearest known ligand 0.42

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 3/20 0.42
LMNA P02545 1/20 0.42
CACNA1B Q00975 1/20 0.40
MAPT P10636 4/20 0.39
KMT2A Q03164 3/20 0.39
MEN1 O00255 2/20 0.39
ANPEP P15144 1/20 0.38
NPSR1 Q6W5P4 3/20 0.38
MMP1 P03956 2/20 0.37
POLB P06746 2/20 0.37
CTSL P07711 2/20 0.37
CTSS P25774 2/20 0.37
CTSK P43235 2/20 0.37
MAPK1 P28482 1/20 0.37
XBP1 P17861 1/20 0.36
TDP1 Q9NUW8 1/20 0.36
GPR55 Q9Y2T6 1/20 0.36

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
SCHEMBL4700428 1.00 ALDH1A1 (0.42) ALDH1A1LMNACACNA1BMAPTKMT2A
SCHEMBL4704198 0.84 HTR2A (0.44) ALDH1A1CACNA1BKMT2AANPEPMMP1
SCHEMBL4704196 0.84 HTR2A (0.44) ALDH1A1CACNA1BKMT2AANPEPMMP1
SCHEMBL4698362 0.80 MAPT (0.48) ALDH1A1LMNAMAPTKMT2AMEN1
SCHEMBL4698365 0.80 MAPT (0.48) ALDH1A1LMNAMAPTKMT2AMEN1
SCHEMBL4701883 0.75 ALDH1A1 (0.33) ALDH1A1LMNACACNA1BKMT2A
SCHEMBL4701882 0.75 ALDH1A1 (0.33) ALDH1A1LMNACACNA1BKMT2A
SCHEMBL5869692 0.66 MAPT (0.46) ALDH1A1MAPTKMT2AMEN1ANPEP
SCHEMBL8256336 0.66 MAPT (0.46) ALDH1A1MAPTKMT2AMEN1ANPEP
SCHEMBL11813827 0.65 CTSK (0.64) ALDH1A1ANPEPMMP1CTSLCTSS

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
EP-1372655-B1 CATHEPSIN CYSTEINE PROTEASE INHIBITORS MERCK FROSST CANADA LTD (CA) 2008-10-01 EP disclosed
US-7012075-B2 Cathepsin cysteine protease inhibitors MERCK & CO., INC. (US) 2006-03-14 US disclosed
EP-1372655-A4 CATHEPSIN CYSTEINE PROTEASE INHIBITORS MERCK FROSST CANADA INC (CA) 2005-10-12 EP disclosed
US-20040198982-A1 Cathepsin cysteine protease inhibitors MERCK CANADA INC. (CA) 2004-10-07 US disclosed
EP-1372655-A2 CATHEPSIN CYSTEINE PROTEASE INHIBITORS Merck Frosst Canada & Co. (CA) 2004-01-02 EP disclosed
WO-2002069901-A2 CATHEPSIN CYSTEINE PROTEASE INHIBITORS MERCK FROSST CANADA & CO. (CA) 2002-09-12 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 (1 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-20040198982-A1 Cathepsin cysteine protease inhibitors CTSB, CTSS, CTSZ ALDH1A1 4582/4885LMNA 2431/4885CACNA1B 2836/4885

“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.