SCHEMBL4700044

SCHEMBL4700044

COC(=O)[C@H](CC(C)C)Nc1snc(C)c1Br

nearest known ligand 0.40

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
TAS1R3 Q7RTX0 5/20 0.40
TAS1R1 Q7RTX1 5/20 0.40
CYP2C9 P11712 1/20 0.39
NPR3 P17342 1/20 0.39
CYP2C19 P33261 1/20 0.39
ELANE P08246 6/20 0.38
FOLH1 Q04609 1/20 0.36
BIRC2 Q13490 1/20 0.36
KDM4E B2RXH2 1/20 0.35
ALDH1A1 P00352 1/20 0.35
MAPT P10636 1/20 0.35
TSHR P16473 1/20 0.35
MAPK1 P28482 1/20 0.35
HSD17B10 Q99714 1/20 0.35

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
SCHEMBL4700048 1.00 TAS1R3 (0.40) TAS1R3TAS1R1CYP2C9NPR3CYP2C19
SCHEMBL4704297 0.86 ALDH1A1 (0.39) CYP2C19FOLH1ALDH1A1MAPT
SCHEMBL4704246 0.79 CTSL (0.58)
SCHEMBL4699626 0.76 FOLH1 (0.41) TAS1R3TAS1R1CYP2C9NPR3CYP2C19
SCHEMBL4699623 0.76 FOLH1 (0.41) TAS1R3TAS1R1CYP2C9NPR3CYP2C19
SCHEMBL4703019 0.70 FOLH1 (0.41) TAS1R3TAS1R1CYP2C9NPR3CYP2C19
SCHEMBL4701323 0.70 KDM4E (0.41) TAS1R3TAS1R1CYP2C9NPR3CYP2C19
SCHEMBL4703025 0.70 FOLH1 (0.41) TAS1R3TAS1R1CYP2C9NPR3CYP2C19
SCHEMBL4701318 0.70 KDM4E (0.41) TAS1R3TAS1R1CYP2C9NPR3CYP2C19
SCHEMBL7442154 0.69 CYP2C9 (0.43) TAS1R3TAS1R1CYP2C9NPR3CYP2C19

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 TAS1R3 3862/4885TAS1R1 3612/4885CYP2C9 4018/4885

“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.