SCHEMBL5958657

SCHEMBL5958657

CCC(C#N)NC(=O)OC(C)(C)C

nearest known ligand 0.56

Predicted protein targets (top 7)

geneUniProtsupporting neighboursconfidence
▸ CTSK P43235 14/20 0.56
▸ CTSS P25774 14/20 0.56
▸ CTSB P07858 5/20 0.47
▸ CTSL P07711 4/20 0.47
▸ CA1 P00915 1/20 0.45
▸ CA2 P00918 1/20 0.45
▸ CA7 P43166 1/20 0.45

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
SCHEMBL15259348 1.00 CTSK (0.56) CTSKCTSSCTSBCTSLCA1
SCHEMBL6654092 0.86 CTSK (0.58) CTSKCTSSCTSBCTSLCA1
SCHEMBL18762487 0.84 CTSK (0.48) CTSKCTSSCTSBCTSLCA1
SCHEMBL18762484 0.84 CTSK (0.48) CTSKCTSSCTSBCTSLCA1
SCHEMBL3263928 0.84 CTSS (0.51) CTSKCTSSCTSBCTSLCA1
SCHEMBL5450014 0.84 CTSK (0.50) CTSKCTSSCTSBCTSLCA1
SCHEMBL8185522 0.83 CTSK (0.60) CTSKCTSS
SCHEMBL165350 0.83 CYP2D6 (0.53) CTSKCTSSCTSBCTSLCA1
SCHEMBL165351 0.83 CYP2D6 (0.53) CTSKCTSSCTSBCTSLCA1
SCHEMBL4998308 0.83 CTSK (0.58) CTSKCTSSCTSBCTSLCA1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20060063772-A1 New compounds ASTRAZENECA AB (SE) 2006-03-23 — — US disclosed
EP-1536790-A2 OXADIAZOLES AS MODULATORS OF METABOTROPIC GLUTAMATE RECEPTOR-5 AstraZeneca AB (SE) 2005-06-08 — — EP disclosed
US-20040132726-A1 heterocyclic compounds, e.g., 4-(5-m-Tolyl-[1,2,4]oxadiazol-3-ylmethyl)-piperazine-1-carboxylic acid ethyl ester; treatment of mGluR5 receptor-mediated disorders, particularly neurological disorders, psychiatric disorders, acute and chronic pain. ASTRAZENECA AB AND NPS PHARMACEUTICALS, INC. 2004-07-08 — — US disclosed
WO-2004014370-A2 OXADIAZOLES AS MODULATORS OF METABOTROPIC GLUTAMATE RECEPTOR-5 ASTRAZENECA AB (SE) 2004-02-19 — — 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-20040132726-A1 heterocyclic compounds, e.g., 4-(5-m-Tolyl-[1,2,4]oxadiazol-3-ylmethyl)-piperazine-1-carboxylic acid ethyl ester; treatment of mGluR5 receptor-mediated disorders, particularly neurological disorders, psychiatric disorders, acute and chronic pain. GRM5, GRIK5, GRM1 CTSK 3631/4885CTSS 4295/4885CTSB 4430/4885
US-20060063772-A1 New compounds NPY4R, RPS4X, P2RX4 CTSK 2303/4885CTSS 2340/4885CTSB 2260/4885

“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.

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