SCHEMBL312913

SCHEMBL312913

CC[C@@H](C(=O)NC(CC(=O)O)C(=O)CF)n1cnc2ccccc2c1=O

nearest known ligand 0.47

Predicted protein targets (top 8)

geneUniProtsupporting neighboursconfidence
USP5 P45974 1/20 0.47
CASP1 P29466 13/20 0.46
TSHR P16473 1/20 0.45
CASP3 P42574 13/20 0.44
CASP8 Q14790 8/20 0.42
CASP7 P55210 7/20 0.42
CASP9 P55211 1/20 0.42
CASP6 P55212 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
SCHEMBL311910 0.92 CASP1 (0.47) USP5CASP1TSHRCASP3CASP8
SCHEMBL12569650 0.92 CASP1 (0.47) USP5CASP1TSHRCASP3CASP8
SCHEMBL311069 0.88 USP5 (0.58) USP5CASP1TSHRCASP3CASP8
SCHEMBL12569598 0.87 CASP3 (0.43) CASP1CASP3CASP8CASP7
SCHEMBL79719 0.87 CASP1 (0.41) CASP1CASP3CASP8CASP7
SCHEMBL12569600 0.87 CASP3 (0.47) CASP1CASP3CASP8CASP7CASP9
SCHEMBL92919 0.87 CASP1 (0.41) CASP1CASP3CASP8CASP7
SCHEMBL311857 0.86 USP5 (0.50) USP5CASP1TSHRCASP3CASP8
SCHEMBL311415 0.85 CASP1 (0.42) CASP1CASP3CASP8CASP7
SCHEMBL8348714 0.85 USP5 (0.44) USP5CASP1TSHRCASP3

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8288537-B2 Caspase inhibitors and uses thereof VERTEX PHARMACEUTICALS INCORPORATED (US) 2012-10-16 US disclosed
US-8288537-B2 Caspase inhibitors and uses thereof VERTEX PHARMACEUTICALS INCORPORATED (US) 2012-10-16 US disclosed
US-8288537-B2 Caspase inhibitors and uses thereof VERTEX PHARMACEUTICALS INCORPORATED (US) 2012-10-16 US disclosed
US-20120077830-A1 CASPASE INHIBITORS AND USES THEREOF VERTEX PHARMACEUTICALS INCORPORATED (US) 2012-03-29 US disclosed
US-20120077830-A1 CASPASE INHIBITORS AND USES THEREOF VERTEX PHARMACEUTICALS INCORPORATED (US) 2012-03-29 US disclosed
US-20120077830-A1 CASPASE INHIBITORS AND USES THEREOF VERTEX PHARMACEUTICALS INCORPORATED (US) 2012-03-29 US disclosed
US-8093392-B2 Caspase inhibitors and uses thereof VERTEX PHARMACEUTICALS INCORPORATED (US) 2012-01-10 US disclosed
US-8093392-B2 Caspase inhibitors and uses thereof VERTEX PHARMACEUTICALS INCORPORATED (US) 2012-01-10 US disclosed
US-8093392-B2 Caspase inhibitors and uses thereof VERTEX PHARMACEUTICALS INCORPORATED (US) 2012-01-10 US disclosed
US-7960398-B2 Potent inhibitors of TNF activity VERTEX PHARMACEUTICALS INCORPORATED (US) 2011-06-14 US disclosed
US-7517987-B2 Caspase inhibitors and uses thereof VERTEX PHARMACEUTICAL INCORPORATED (US) 2009-04-14 US disclosed
US-7517987-B2 Caspase inhibitors and uses thereof VERTEX PHARMACEUTICAL INCORPORATED (US) 2009-04-14 US disclosed
US-20080199454-A1 Phospholipid covalently linked to caspase inhibitor, such that the active group is released at the required site of disease such as inflammatory and degenerative diseases MORTIMORE MICHAEL 2008-08-21 US disclosed
US-20080199454-A1 Phospholipid covalently linked to caspase inhibitor, such that the active group is released at the required site of disease such as inflammatory and degenerative diseases MORTIMORE MICHAEL 2008-08-21 US disclosed
US-7410956-B2 Caspase inhibitor prodrugs VERTEX PHARMACEUTICALS INCORPORATED (US) 2008-08-12 US disclosed
US-7410956-B2 Caspase inhibitor prodrugs VERTEX PHARMACEUTICALS INCORPORATED (US) 2008-08-12 US disclosed
US-20030232846-A1 Caspase inhibitors and uses thereof VERTEX PHARMACEUTICALS INCORPORATED 2003-12-18 US disclosed
WO-2003068242-A1 PHOSPHOLIPIDS AS CASPASE INHIBITOR PRODRUGS VERTEX PHARMACEUTICALS INCORPORATED (US) 2003-08-21 WO disclosed
EP-1244626-A2 CASPASE INHIBITORS AND USES THEREOF Vertex Pharmaceuticals Incorporated (US) 2002-10-02 EP disclosed
WO-2001042216-A2 CASPASE INHIBITORS AND USES THEREOF VERTEX PHARMACEUTICALS INCORPORATED (US) 2001-06-14 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-20120077830-A1 CASPASE INHIBITORS AND USES THEREOF CASP1, CASP3, CASP2 USP5 403/4885CASP1 1/4885TSHR 4750/4885
US-20080199454-A1 Phospholipid covalently linked to caspase inhibitor, such that the active group is released at the required site of disease such as inflammatory and degenerative diseases CASP1, CASP5, CASP2 USP5 564/4885CASP1 1/4885TSHR 4762/4885
US-20030232846-A1 Caspase inhibitors and uses thereof CASP1, CASP3, CASP2 USP5 359/4885CASP1 1/4885TSHR 4820/4885

“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.