SCHEMBL994239

SCHEMBL994239

CCCCO[C@@H]1OC(=O)C[C@@H]1NC(=O)C1CCCN1C(=O)OCc1ccccc1

nearest known ligand 0.60

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
KLK7 P49862 1/20 0.58
PRCP P42785 1/20 0.56
KDM4E B2RXH2 1/20 0.54
LMNA P02545 1/20 0.54
CTSK P43235 2/20 0.53
TSHR P16473 2/20 0.52
L3MBTL1 Q9Y468 1/20 0.52
ALDH1A1 P00352 2/20 0.51
NPSR1 Q6W5P4 1/20 0.51
CTSB P07858 1/20 0.51
CTSS P25774 1/20 0.51
TP53 P04637 1/20 0.50
GFER P55789 1/20 0.49
HSD17B10 Q99714 1/20 0.49
CTRB1 P17538 1/20 0.49
SMN1; SMN2 Q16637 1/20 0.48
KMT2A Q03164 2/20 0.48
MEN1 O00255 1/20 0.48
PREP P48147 1/20 0.47

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
SCHEMBL3166681 1.00 KLK7 (0.58) KLK7PRCPKDM4ELMNACTSK
SCHEMBL8288894 1.00 KLK7 (0.58) KLK7PRCPKDM4ELMNACTSK
SCHEMBL8288893 1.00 KLK7 (0.58) KLK7PRCPKDM4ELMNACTSK
SCHEMBL994238 1.00 KLK7 (0.58) KLK7PRCPKDM4ELMNACTSK
SCHEMBL994237 1.00 KLK7 (0.58) KLK7PRCPKDM4ELMNACTSK
SCHEMBL3166675 1.00 KLK7 (0.58) KLK7PRCPKDM4ELMNACTSK
SCHEMBL8287709 0.96 KLK7 (0.59) KLK7PRCPKDM4ELMNACTSK
SCHEMBL994619 0.96 KLK7 (0.59) KLK7PRCPKDM4ELMNACTSK
SCHEMBL995731 0.96 KLK7 (0.59) KLK7PRCPKDM4ELMNACTSK
SCHEMBL994617 0.96 KLK7 (0.59) KLK7PRCPKDM4ELMNACTSK

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 KLK7 1031/4885PRCP 100/4885KDM4E 1279/4885
US-20050233979-A1 Caspase inhibitors and uses thereof CASP1, CASP5, CASP3 KLK7 827/4885PRCP 99/4885KDM4E 1131/4885

“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.