SCHEMBL4058035

SCHEMBL4058035

CCN(C(=O)OC(C)(C)C)C(C)Cc1cccc(C2=COC(C(=O)O)O2)c1

nearest known ligand 0.36

Predicted protein targets (top 9)

geneUniProtsupporting neighboursconfidence
CTSS P25774 3/20 0.36
CTSK P43235 3/20 0.36
CTSB P07858 2/20 0.36
SLC7A5 Q01650 1/20 0.34
PPARG P37231 12/20 0.33
PPARA Q07869 9/20 0.33
MAOA P21397 1/20 0.32
MAOB P27338 1/20 0.32
CTSL P07711 1/20 0.32

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
SCHEMBL4068940 0.90 NFKB1 (0.33) CTSSCTSKCTSBSLC7A5PPARG
SCHEMBL4065537 0.89 ACHE (0.39) CTSSCTSKCTSBSLC7A5PPARG
SCHEMBL4066711 0.80 ACHE (0.35) CTSSCTSKCTSBSLC7A5PPARG
SCHEMBL4058026 0.78 POLB (0.34) SLC7A5
SCHEMBL6312924 0.77 ATM (0.43) CTSSCTSKCTSBMAOBCTSL
SCHEMBL4057680 0.72 SIRT2 (0.32) SLC7A5
SCHEMBL13748882 0.71 ALOX15 (0.46) SLC7A5PPARG
SCHEMBL4063479 0.71 CTSS (0.43) CTSSCTSKCTSBCTSL
SCHEMBL13748422 0.70 SLC7A5 (0.31) SLC7A5
SCHEMBL4068936 0.70 CYP4F2 (0.34)

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
US-7569676-B2 Ecstasy-class derivatives, immunogens, and antibodies and their use in detecting ecstasy-class drugs ROCHE DIAGNOSTICS OPERATIONS, INC. (US) 2009-08-04 US disclosed
EP-1498415-B1 Ecstasy-class derivatives, immunogens, and antibodies and their use in detecting ecstasy-class drugs ROCHE DIAGNOSTICS GMBH (DE) 2007-06-27 EP disclosed
US-7060847-B2 Ecstasy-class derivatives, immunogens, and antibodies and their use in detecting ecstasy-class drugs ROCHE DIAGNOSTICS OPERATIONS, INC. (US) 2006-06-13 US disclosed
US-20050153439-A1 Ecstasy-class derivatives, immunogens, and antibodies and their use in detecting ecstasy-class drugs GHOSHAL MITALI (US) 2005-07-14 US disclosed
US-20050014210-A1 Ecstasy-class derivatives, immunogens, and antibodies and their use in detecting ecstasy-class drugs ROCHE DIAGNOSTICS CORPORATION 2005-01-20 US disclosed
EP-1498415-A1 Ecstasy-class derivatives, immunogens, and antibodies and their use in detecting ecstasy-class drugs Roche Diagnostics GmbH (DE) 2005-01-19 EP 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-20050014210-A1 Ecstasy-class derivatives, immunogens, and antibodies and their use in detecting ecstasy-class drugs DRD3, SLC6A3, DRD2 CTSS 1042/4885CTSK 1454/4885CTSB 1274/4885
US-20050153439-A1 Ecstasy-class derivatives, immunogens, and antibodies and their use in detecting ecstasy-class drugs DRD3, SLC6A3, DRD2 CTSS 1042/4885CTSK 1454/4885CTSB 1274/4885

“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.