SCHEMBL345953

SCHEMBL345953

CCC(=O)C[C@H](NC(=O)OCc1ccccc1)C(=O)O

nearest known ligand 0.55

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
PPARA Q07869 2/20 0.55
PPARG P37231 1/20 0.55
CTSK P43235 7/20 0.54
TACR1 P25103 2/20 0.54
CTSS P25774 4/20 0.53
CTSL P07711 4/20 0.53
CTSB P07858 2/20 0.53
CASP1 P29466 2/20 0.52
ALDH1A1 P00352 1/20 0.52
ALOX15 P16050 1/20 0.52
KYNU Q16719 1/20 0.51
SIRT2 Q8IXJ6 1/20 0.51
SIRT1 Q96EB6 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
SCHEMBL1198958 0.90 KYNU (0.59) CTSKTACR1CTSSCTSLCTSB
SCHEMBL1198956 0.90 KYNU (0.59) CTSKTACR1CTSSCTSLCTSB
SCHEMBL4401852 0.89 SIRT1 (0.54) PPARAPPARGCTSKTACR1CTSS
SCHEMBL4401857 0.89 SIRT1 (0.54) PPARAPPARGCTSKTACR1CTSS
SCHEMBL4404718 0.87 CASP1 (0.60) PPARAPPARGCTSKTACR1CTSS
SCHEMBL4404722 0.87 CASP1 (0.60) PPARAPPARGCTSKTACR1CTSS
SCHEMBL4342016 0.86 SIRT2 (0.57) PPARAPPARGCTSKCTSSCTSL
SCHEMBL4342009 0.86 SIRT2 (0.57) PPARAPPARGCTSKCTSSCTSL
SCHEMBL4405476 0.86 ALDH1A1 (0.57) PPARAPPARGCTSKTACR1CTSS
SCHEMBL4405472 0.86 ALDH1A1 (0.57) PPARAPPARGCTSKTACR1CTSS

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-9637518-B2 IAP antagonists BRISTOL-MYERS SQUIBB COMPANY (US) 2017-05-02 US disclosed
US-20160221945-A1 SUBSTITUTED HETEROCYCLIC SULFONAMIDE COMPOUNDS USEFUL AS TRPA1 MODULATORS GENENTECH, INC. (US) 2016-08-04 US disclosed
US-8889712-B2 IAP antagonists BRISTOL-MYERS SQUIBB COMPANY (US) 2014-11-18 US disclosed
US-20120015933-A1 Spirocyclic nitriles as protease inhibitors SANOFI-AVENTIS (FR) 2012-01-19 US disclosed
US-8039480-B2 Spirocyclic nitriles as protease inhibitors SANOFI-AVENTIS (FR) 2011-10-18 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-20160221945-A1 SUBSTITUTED HETEROCYCLIC SULFONAMIDE COMPOUNDS USEFUL AS TRPA1 MODULATORS TRPA1, TRPV1, TRPV2 PPARA 1370/4885PPARG 1515/4885CTSK 2765/4885
US-20120015933-A1 Spirocyclic nitriles as protease inhibitors CTRL, SERPINB1, PREP PPARA 1903/4885PPARG 3621/4885CTSK 87/4885

“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.