SCHEMBL78880

SCHEMBL78880

CC(C)(C)OC(=O)C[C@H](NC(=O)OCc1ccccc1)C(=O)COc1c(F)c(F)cc(F)c1F

nearest known ligand 0.51

Predicted protein targets (top 6)

geneUniProtsupporting neighboursconfidence
CASP3 P42574 11/20 0.51
CASP6 P55212 9/20 0.51
CASP8 Q14790 9/20 0.51
CASP1 P29466 8/20 0.50
KLK7 P49862 1/20 0.46
KLK5 Q9Y337 1/20 0.46

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
SCHEMBL78881 1.00 CASP3 (0.51) CASP3CASP6CASP8CASP1KLK7
SCHEMBL17261859 0.93 CASP3 (0.59) CASP3CASP6CASP8
SCHEMBL22862226 0.93 KLK7 (0.54) CASP3CASP6CASP8CASP1KLK7
SCHEMBL4425707 0.92 CASP3 (0.60) CASP3CASP6CASP8
SCHEMBL10073348 0.92 CASP3 (0.60) CASP3CASP6CASP8
SCHEMBL626915 0.92 CASP3 (0.60) CASP3CASP6CASP8
SCHEMBL26623260 0.87 CASP1 (0.62) CASP3CASP6CASP8CASP1
SCHEMBL26623257 0.87 CASP1 (0.62) CASP3CASP6CASP8CASP1
SCHEMBL20980797 0.87 CASP3 (0.53) CASP3CASP6CASP8CASP1
SCHEMBL22404667 0.85 KLK7 (0.47) CASP3CASP6CASP8CASP1KLK7

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 23 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
WO-2023215559-A1 COMPOUNDS, COMPOSITIONS, AND METHODS ARIA PHARMACEUTICALS, INC. (US) 2023-11-09 WO disclosed
US-8129381-B2 Caspase inhibitors and uses thereof VERTEX PHARMACEUTICALS INCORPORATED (US) 2012-03-06 US disclosed
US-8129381-B2 Caspase inhibitors and uses thereof VERTEX PHARMACEUTICALS INCORPORATED (US) 2012-03-06 US disclosed
US-8129381-B2 Caspase inhibitors and uses thereof VERTEX PHARMACEUTICALS INCORPORATED (US) 2012-03-06 US disclosed
US-8071618-B2 Caspase inhibitors and uses thereof VERTEX PHARMACEUTICALS INCORPORATED (US) 2011-12-06 US disclosed
US-8071618-B2 Caspase inhibitors and uses thereof VERTEX PHARMACEUTICALS INCORPORATED (US) 2011-12-06 US disclosed
US-8071618-B2 Caspase inhibitors and uses thereof VERTEX PHARMACEUTICALS INCORPORATED (US) 2011-12-06 US disclosed
US-20100137359-A1 CASPASE INHIBITORS AND USES THEREOF VERTEX PHARMACEUTICALS INCORPORATED (US) 2010-06-03 US disclosed
US-20100137359-A1 CASPASE INHIBITORS AND USES THEREOF VERTEX PHARMACEUTICALS INCORPORATED (US) 2010-06-03 US disclosed
US-20100137359-A1 CASPASE INHIBITORS AND USES THEREOF VERTEX PHARMACEUTICALS INCORPORATED (US) 2010-06-03 US disclosed
US-7612091-B2 Caspase inhibitors and uses thereof VERTEX PHARMACEUTICALS INCORPORATED (US) 2009-11-03 US disclosed
US-7612091-B2 Caspase inhibitors and uses thereof VERTEX PHARMACEUTICALS INCORPORATED (US) 2009-11-03 US disclosed
US-7612091-B2 Caspase inhibitors and uses thereof VERTEX PHARMACEUTICALS INCORPORATED (US) 2009-11-03 US disclosed
US-7553852-B2 Caspase inhibitors and uses thereof VERTEX PHARMACEUTICALS INCORPORATED (US) 2009-06-30 US disclosed
US-7553852-B2 Caspase inhibitors and uses thereof VERTEX PHARMACEUTICALS INCORPORATED (US) 2009-06-30 US disclosed
US-7553852-B2 Caspase inhibitors and uses thereof VERTEX PHARMACEUTICALS INCORPORATED (US) 2009-06-30 US disclosed
EP-1539701-A1 CASPASE INHIBITORS AND USES THEREOF Vertex Pharmaceuticals Incorporated (US) 2005-06-15 EP disclosed
US-20040192612-A1 Caspase inhibitors and uses thereof VERTEX PHARMACEUTICALS INCORPORATED 2004-09-30 US disclosed
US-20040072850-A1 Caspase inhibitors and uses thereof VERTEX PHARMACEUTICALS INCORPORATED 2004-04-15 US disclosed
WO-2004002961-A1 CASPASE INHIBITORS AND USES THEREOF VERTEX PHARMACEUTICALS INCORPORATED (US) 2004-01-08 WO 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 (3 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-20100137359-A1 CASPASE INHIBITORS AND USES THEREOF CASP3, CASP1, CASP5 CASP3 1/4885CASP6 5/4885CASP8 10/4885
US-20040072850-A1 Caspase inhibitors and uses thereof CASP1, CASP5, CASP2 CASP3 4/4885CASP6 8/4885CASP8 10/4885
US-20040192612-A1 Caspase inhibitors and uses thereof CASP1, CASP3, CASP5 CASP3 2/4885CASP6 5/4885CASP8 12/4885

“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.