SCHEMBL4404723

SCHEMBL4404723

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

nearest known ligand 0.55

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
PPARA Q07869 3/20 0.55
CASP1 P29466 6/20 0.54
PPARG P37231 1/20 0.54
CTSK P43235 3/20 0.53
TACR1 P25103 2/20 0.53
CTRB1 P17538 2/20 0.52
CTSL P07711 1/20 0.52
CTSB P07858 1/20 0.52
CTSS P25774 1/20 0.52
IDO1 P14902 1/20 0.52
TDO2 P48775 1/20 0.52
ALDH1A1 P00352 2/20 0.51
ALOX15 P16050 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
SCHEMBL4404720 1.00 PPARA (0.55) PPARACASP1PPARGCTSKTACR1
SCHEMBL7419324 0.91 CASP1 (0.54) CASP1CTSKTACR1CTRB1CTSL
SCHEMBL7419321 0.91 CASP1 (0.54) CASP1CTSKTACR1CTRB1CTSL
SCHEMBL345118 0.89 KYNU (0.60) CASP1CTSKTACR1CTSLCTSB
SCHEMBL21409127 0.89 KYNU (0.60) CASP1CTSKTACR1CTSLCTSB
SCHEMBL1198976 0.89 KYNU (0.60) CASP1CTSKTACR1CTSLCTSB
SCHEMBL376886 0.88 CASP1 (0.67) PPARACASP1PPARG
SCHEMBL613386 0.88 CASP1 (0.67) PPARACASP1PPARG
SCHEMBL554032 0.88 CASP1 (0.67) PPARACASP1PPARG
SCHEMBL7583002 0.87 CASP1 (0.60) PPARACASP1PPARGCTSKTACR1

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 PPARA 1903/4885CASP1 54/4885PPARG 3621/4885
US-20140073662-A1 Spirocyclic nitriles as protease inhibitors CTRL, SERPINB1, PREP PPARA 1903/4885CASP1 54/4885PPARG 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.