SCHEMBL4704196

SCHEMBL4704196

COc1ccc(COC(=O)C(CC(C)C)Nc2nn(C)cc2Br)cc1

nearest known ligand 0.45

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
HTR2A P28223 1/20 0.44
ANPEP P15144 2/20 0.42
CTSL P07711 2/20 0.40
CTSS P25774 2/20 0.40
CTSK P43235 2/20 0.40
MMP1 P03956 4/20 0.38
MMP3 P08254 1/20 0.38
MMP9 P14780 1/20 0.38
ADAM17 P78536 1/20 0.38
SMN1; SMN2 Q16637 1/20 0.38
CACNA1B Q00975 1/20 0.38
ALDH1A1 P00352 2/20 0.38
TAS1R3 Q7RTX0 1/20 0.38
TAS1R1 Q7RTX1 1/20 0.38
KMT2A Q03164 1/20 0.38
PTGS2 P35354 1/20 0.36
ATM Q13315 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
SCHEMBL4704198 1.00 HTR2A (0.44) HTR2AANPEPCTSLCTSSCTSK
SCHEMBL4700428 0.84 ALDH1A1 (0.42) ANPEPCTSLCTSSCTSKMMP1
SCHEMBL4700431 0.84 ALDH1A1 (0.42) ANPEPCTSLCTSSCTSKMMP1
SCHEMBL4699978 0.76 GRN (0.47) CTSLCTSSMMP1MMP3MMP9
SCHEMBL4699981 0.76 GRN (0.47) CTSLCTSSMMP1MMP3MMP9
SCHEMBL4702194 0.71 HTR2A (0.36) HTR2AANPEPCTSLCTSSCTSK
SCHEMBL4702192 0.71 HTR2A (0.36) HTR2AANPEPCTSLCTSSCTSK
SCHEMBL4701578 0.70 CTSL (0.63) CTSLCTSSCTSK
SCHEMBL15251947 0.68 ALDH1A1 (0.58) CTSLCTSSCTSKMMP1SMN1; SMN2
SCHEMBL4701381 0.68 ATM (0.49) ANPEPCTSLCTSSCTSKMMP1

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 HTR2A 4760/4885ANPEP 89/4885CTSL 8/4885

“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.