SCHEMBL4404722

SCHEMBL4404722

O=C(Cc1ccccc1)CC(NC(=O)OCc1ccccc1)C(=O)O

nearest known ligand 0.60

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
CASP1 P29466 7/20 0.60
PPARA Q07869 3/20 0.56
PPARG P37231 1/20 0.56
TACR1 P25103 2/20 0.55
CTSK P43235 3/20 0.52
CTRB1 P17538 2/20 0.51
CTSL P07711 1/20 0.51
CTSB P07858 1/20 0.51
CTSS P25774 1/20 0.51
IDO1 P14902 1/20 0.51
TDO2 P48775 1/20 0.51

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
SCHEMBL4404718 1.00 CASP1 (0.60) CASP1PPARAPPARGTACR1CTSK
SCHEMBL347303 0.89 KYNU (0.59) CASP1TACR1CTSKCTSLCTSB
SCHEMBL1200462 0.89 KYNU (0.59) CASP1TACR1CTSKCTSLCTSB
SCHEMBL345953 0.87 PPARA (0.55) CASP1PPARAPPARGTACR1CTSK
SCHEMBL376886 0.87 CASP1 (0.67) CASP1PPARAPPARG
SCHEMBL554032 0.87 CASP1 (0.67) CASP1PPARAPPARG
SCHEMBL613386 0.87 CASP1 (0.67) CASP1PPARAPPARG
SCHEMBL21409003 0.86 PPARA (0.59) CASP1PPARAPPARGTACR1CTSK
SCHEMBL21409004 0.86 PPARA (0.59) CASP1PPARAPPARGTACR1CTSK
SCHEMBL2912589 0.85 CASP1 (0.60) CASP1PPARAPPARGTACR1CTSK

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20140073662-A1 Spirocyclic nitriles as protease inhibitors SANOFI (FR) 2014-03-13 US disclosed
US-8609681-B2 Spirocyclic nitriles as protease inhibitors SANOFI (FR) 2013-12-17 US disclosed
US-20090275523-A1 Spirocyclic nitriles as protease inhibitors SANOFI-AVENTIS (FR) 2009-11-05 US 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-20090275523-A1 Spirocyclic nitriles as protease inhibitors CTRL, SERPINB1, PREP CASP1 54/4885PPARA 1903/4885PPARG 3621/4885
US-20140073662-A1 Spirocyclic nitriles as protease inhibitors CTRL, SERPINB1, PREP CASP1 54/4885PPARA 1903/4885PPARG 3621/4885

“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.