SCHEMBL311929

SCHEMBL311929

O=C(O)CC(NC(=O)Cn1ccc2ccccc2c1=O)C(=O)CF

nearest known ligand 0.54

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
NLRP3 Q96P20 1/20 0.54
PSMB1 P20618 1/20 0.53
PSMB5 P28074 1/20 0.53
CASP1 P29466 2/20 0.53
KDM4E B2RXH2 3/20 0.50
KMT2A Q03164 4/20 0.48
MEN1 O00255 3/20 0.48
ALDH1A1 P00352 3/20 0.47
POLB P06746 2/20 0.47
LMNA P02545 1/20 0.47
L3MBTL1 Q9Y468 1/20 0.47
NPC1 O15118 1/20 0.46
MAPT P10636 2/20 0.46
CYP3A4 P08684 1/20 0.45
CYP2C9 P11712 1/20 0.45
RAB9A P51151 1/20 0.45
RXFP1 Q9HBX9 1/20 0.44
TDP1 Q9NUW8 1/20 0.44
NTSR1 P30989 1/20 0.44

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
SCHEMBL8344847 0.86 CASP3 (0.41) NLRP3PSMB1PSMB5CASP1KDM4E
SCHEMBL312093 0.85 NTSR1 (0.45) NLRP3PSMB1PSMB5CASP1KDM4E
SCHEMBL10044273 0.85 NTSR1 (0.45) NLRP3PSMB1PSMB5CASP1KDM4E
SCHEMBL312333 0.81 PSMB5 (0.50) PSMB1PSMB5CASP1KDM4E
SCHEMBL311998 0.81 CASP1 (0.48) CASP1
SCHEMBL311997 0.81 HDAC6 (0.47) PSMB1PSMB5CASP1NTSR1
SCHEMBL10044270 0.81 KDM4E (0.55) KDM4EKMT2AMEN1ALDH1A1POLB
SCHEMBL311895 0.78 CASP1 (0.54) CASP1
SCHEMBL311896 0.78 CASP1 (0.54) CASP1
SCHEMBL6607398 0.78 CASP1 (0.56) CASP1KDM4EKMT2AMEN1LMNA

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 24 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-20110130436-A1 CASPASE INHIBITORS AND USES THEREOF VERTEX PHARMACEUTICALS INCORPORATED (US) 2011-06-02 US disclosed
US-7906650-B2 Caspase inhibitors and uses thereof VERTEX PHARMACEUTICALS INCORPORATED (US) 2011-03-15 US disclosed
US-7906650-B2 Caspase inhibitors and uses thereof VERTEX PHARMACEUTICALS INCORPORATED (US) 2011-03-15 US disclosed
US-7906650-B2 Caspase inhibitors and uses thereof VERTEX PHARMACEUTICALS INCORPORATED (US) 2011-03-15 US disclosed
US-20090131456-A1 CASPASE INHIBITORS AND USES THEREOF VERTEX PHARMACEUTICALS INCORPORATED 2009-05-21 US disclosed
US-20090131456-A1 CASPASE INHIBITORS AND USES THEREOF VERTEX PHARMACEUTICALS INCORPORATED 2009-05-21 US disclosed
US-20090131456-A1 CASPASE INHIBITORS AND USES THEREOF VERTEX PHARMACEUTICALS INCORPORATED 2009-05-21 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-7517987-B2 Caspase inhibitors and uses thereof VERTEX PHARMACEUTICAL INCORPORATED (US) 2009-04-14 US disclosed
US-20030232846-A1 Caspase inhibitors and uses thereof VERTEX PHARMACEUTICALS INCORPORATED 2003-12-18 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 (4 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-20090131456-A1 CASPASE INHIBITORS AND USES THEREOF CASP1, CASP3, CASP2 NLRP3 60/4885PSMB1 855/4885PSMB5 899/4885
US-20120077830-A1 CASPASE INHIBITORS AND USES THEREOF CASP1, CASP3, CASP2 NLRP3 60/4885PSMB1 855/4885PSMB5 899/4885
US-20110130436-A1 CASPASE INHIBITORS AND USES THEREOF CASP1, CASP3, CASP2 NLRP3 60/4885PSMB1 855/4885PSMB5 899/4885
US-20030232846-A1 Caspase inhibitors and uses thereof CASP1, CASP3, CASP2 NLRP3 59/4885PSMB1 461/4885PSMB5 774/4885

“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.