SCHEMBL4701355

SCHEMBL4701355

COC(=O)C(CC(C)C)Nc1ncc(Br)cn1

nearest known ligand 0.47

Predicted protein targets (top 10)

geneUniProtsupporting neighboursconfidence
NPR3 P17342 2/20 0.47
CYP2C9 P11712 1/20 0.47
CYP2C19 P33261 1/20 0.47
ELANE P08246 6/20 0.43
TAS1R3 Q7RTX0 6/20 0.43
TAS1R1 Q7RTX1 6/20 0.43
FOLH1 Q04609 1/20 0.41
MAPK8 P45983 1/20 0.39
MEN1 O00255 1/20 0.39
KMT2A Q03164 1/20 0.39

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
SCHEMBL4701850 0.85 MAPK8 (0.52) MAPK8MEN1KMT2A
SCHEMBL4701848 0.85 MAPK8 (0.52) MAPK8MEN1KMT2A
SCHEMBL4701871 0.77 CTSL (0.61)
SCHEMBL13735937 0.74 NPR3 (0.43) NPR3CYP2C9CYP2C19ELANEMAPK8
SCHEMBL654903 0.74 NPR3 (0.43) NPR3CYP2C9CYP2C19ELANEMAPK8
SCHEMBL14667059 0.74 NPR3 (0.43) NPR3CYP2C9CYP2C19ELANEMAPK8
SCHEMBL14658556 0.74 NPR3 (0.43) NPR3CYP2C9CYP2C19ELANEMAPK8
SCHEMBL29761546 0.74 NPR3 (0.43) NPR3CYP2C9CYP2C19ELANEMAPK8
SCHEMBL6509026 0.73 TAS1R3 (0.46) NPR3CYP2C9CYP2C19ELANETAS1R3
SCHEMBL6508232 0.73 NPR3 (0.60) NPR3CYP2C9CYP2C19ELANETAS1R3

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 NPR3 4602/4885CYP2C9 4018/4885CYP2C19 3731/4885

“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.