SCHEMBL994240

SCHEMBL994240

CCCCON(C(=O)C1CCCN1C(=O)OCc1ccccc1)[C@@H]1COC(=O)C1

nearest known ligand 0.48

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
PRCP P42785 1/20 0.48
KDM4E B2RXH2 1/20 0.47
LMNA P02545 1/20 0.47
PREP P48147 4/20 0.46
TP53 P04637 1/20 0.45
TSHR P16473 2/20 0.45
KLK7 P49862 2/20 0.45
L3MBTL1 Q9Y468 1/20 0.45
KLK5 Q9Y337 1/20 0.45
ALDH1A1 P00352 2/20 0.44
NPSR1 Q6W5P4 1/20 0.43
CTSK P43235 1/20 0.42
GFER P55789 1/20 0.42

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
SCHEMBL994620 0.95 PREP (0.47) PRCPKDM4ELMNAPREPTP53
SCHEMBL3171815 0.91 TSHR (0.49) PRCPKDM4ELMNAPREPTP53
SCHEMBL992930 0.88 PREP (0.52) KDM4ELMNAPREPTP53TSHR
SCHEMBL994037 0.86 PREP (0.50) KDM4ELMNAPREPTP53TSHR
SCHEMBL3269454 0.83 KLK7 (0.53) PREPKLK7KLK5
SCHEMBL3470498 0.80 KLK7 (0.50) KLK7CTSK
SCHEMBL3271733 0.77 CASP1 (0.43) PREPTSHRALDH1A1CTSK
SCHEMBL9200383 0.76 PRCP (0.61) PRCPKDM4ELMNAPREPTSHR
SCHEMBL4197944 0.74 PREP (0.42) LMNAPREP
SCHEMBL3469548 0.74 ACE (0.46) PREPKLK7KLK5

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2270004-A1 Caspase inhibitors and uses thereof Vertex Pharmceuticals Incorporated (US) 2011-01-05 EP disclosed
US-20100105914-A1 CASPASE INHIBITORS AND USES THEREOF VERTEX PHARMACEUTICALS INCORPORATED (US) 2010-04-29 US disclosed
US-7652153-B2 Use in controlling apoptosis, as antiinflammatory agents, in treating autoimmune disease, as antiischemic agents, in treating cardiovascular disorders; for example, (S,S)-3-[2-(3-Acetylamino-2-oxo-2H-pyridin-1-yl)-butyrylamino]-4-oxo-5-(2,3,5,6-tetrafluoro-phenoxy)-pentanoic acid VERTEX PHARMACEUTICALS INCORPORATED 2010-01-26 US disclosed
US-20050233979-A1 Caspase inhibitors and uses thereof VERTEX PHARMACEUTICALS INCORPORATED 2005-10-20 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-20100105914-A1 CASPASE INHIBITORS AND USES THEREOF CASP1, CASP5, CASP3 PRCP 100/4885KDM4E 1279/4885LMNA 222/4885
US-20050233979-A1 Caspase inhibitors and uses thereof CASP1, CASP5, CASP3 PRCP 99/4885KDM4E 1131/4885LMNA 218/4885

“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.