SCHEMBL4057680

SCHEMBL4057680

CCN(C(=O)OC(C)(C)C)C(C)Cc1ccc2c(c1)OC(C(N)=O)O2

nearest known ligand 0.32

Predicted protein targets (top 7)

geneUniProtsupporting neighboursconfidence
SIRT2 Q8IXJ6 1/20 0.32
SIRT1 Q96EB6 1/20 0.32
SLC7A5 Q01650 1/20 0.31
PKM P14618 1/20 0.31
ALOX15 P16050 1/20 0.31
GRM2 Q14416 1/20 0.30
AAK1 Q2M2I8 1/20 0.30

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
SCHEMBL4058026 0.92 POLB (0.34) SLC7A5
SCHEMBL13748422 0.89 SLC7A5 (0.31) SLC7A5AAK1
SCHEMBL4068936 0.89 CYP4F2 (0.34)
SCHEMBL13749054 0.87 AAK1 (0.35) SIRT2SIRT1SLC7A5GRM2AAK1
SCHEMBL25311533 0.81 TAAR1 (0.47)
SCHEMBL25311529 0.81 TAAR1 (0.47)
SCHEMBL13748429 0.81 SIRT2 (0.32) SIRT2SIRT1SLC7A5AAK1
SCHEMBL4065540 0.78 BCHE (0.36) SLC7A5AAK1
SCHEMBL13748882 0.78 ALOX15 (0.46) SLC7A5ALOX15
SCHEMBL13748451 0.78 SYK (0.41)

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 8 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
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
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 SIRT2 4692/4885SIRT1 4654/4885SLC7A5 1490/4885
US-20050153439-A1 Ecstasy-class derivatives, immunogens, and antibodies and their use in detecting ecstasy-class drugs DRD3, SLC6A3, DRD2 SIRT2 4692/4885SIRT1 4654/4885SLC7A5 1490/4885

“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.