SCHEMBL951471

SCHEMBL951471

O=C(O)c1c[nH]c(CCc2ccc(C(F)(F)F)cc2)n1

nearest known ligand 0.46

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
DAO P14920 4/20 0.45
GUSB P08236 1/20 0.42
HPSE Q9Y251 1/20 0.42
SRD5A2 P31213 1/20 0.41
DHODH Q02127 1/20 0.41
KDM4E B2RXH2 1/20 0.41
ASPH Q12797 1/20 0.41
RIOX2 Q8IUF8 1/20 0.41
KDM8 Q8N371 1/20 0.41
FFAR1 O14842 1/20 0.40
HDAC1 Q13547 2/20 0.40
NR3C2 P08235 1/20 0.40
HDAC8 Q9BY41 1/20 0.40
HDAC6 Q9UBN7 1/20 0.39
PDPK1 O15530 1/20 0.39
TAAR1 Q96RJ0 1/20 0.39
PLAAT3 P53816 1/20 0.39
PLAAT5 Q96KN8 1/20 0.39
PLAAT2 Q9NWW9 1/20 0.39
PLAAT4 Q9UL19 1/20 0.39

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
SCHEMBL949987 0.84 DAO (0.41) DAOKDM4EHDAC1NR3C2HDAC8
SCHEMBL948426 0.82 RNASEH1 (0.49) DAOFFAR1HDAC6TAAR1
SCHEMBL15167516 0.74 GFER (0.44) SRD5A2DHODHKDM4E
SCHEMBL10076281 0.72 FFAR1 (0.44) FFAR1HDAC1
SCHEMBL28150824 0.72 SRD5A2 (0.72) SRD5A2FFAR1HDAC1HDAC8PDPK1
SCHEMBL11119674 0.71 HTR7 (0.36) KDM4E
SCHEMBL7425210 0.71 HCAR2 (0.46) DAOKDM4E
SCHEMBL3690825 0.70 ALOX15 (0.35) DAOKDM4E
SCHEMBL934227 0.69 TAAR1 (0.73) DAOKDM4EHDAC1HDAC8TAAR1
SCHEMBL1149304 0.69 DHODH (0.46) DAOSRD5A2DHODHFFAR1HDAC1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20120238749-A1 INHIBITORS OF INTERLEUKIN-1 BETA CONVERTING ENZYME VERTEX PHARMACEUTICALS INCORPORATED (US) 2012-09-20 US disclosed
US-20110015371-A1 Inhibitors of interleukin-1 beta converting enzyme VERTEX PHARMACEUTICALS INCORPORATED (US) 2011-01-20 US disclosed
US-7772366-B2 Inhibitors of interleukin-1β converting enzyme VERTEX PHARMACEUTICALS INCORPORATED (US) 2010-08-10 US disclosed
EP-2123665-A2 Inhibitors of interleukin-1Beta converting enzyme Vertex Pharmaceuticals Incorporated (US) 2009-11-25 EP disclosed
US-20080070953-A1 Inhibitors of interleukin-1 beta converting enzyme VERTEX PHARMACEUTICALS INCORPORATED (US) 2008-03-20 US disclosed
US-7288624-B2 Inhibitors of interleukin-1β converting enzyme VERTEX PHARMACEUTICALS INCORPORATED (US) 2007-10-30 US disclosed
EP-1394175-A1 Inhibitors of interleukin-1beta converting enzyme Vertex Pharmaceuticals Incorporated (US) 2004-03-03 EP disclosed
US-20020099042-A1 Inhibitors of interleukin-1 beta converting enzyme VERTEX PHARMACEUTICALS INCORPORATED 2002-07-25 US disclosed
US-6420522-B1 ENZYME INHIBITORS VERTEX PHARMACEUTICALS INCORPORATED 2002-07-16 US disclosed
US-6103711-A INTERLEUKIN-1 MEDIATED DISEASES; ANTIINFLAMMATORY AND -CARCINOGENIC AGENTS; AUTOIMMUNE AND NEURODEGENERATIVE DISEASES VERTEX PHARMACEUTICALS, INCORPORATED (US) 2000-08-15 US disclosed
US-5973111-A NOVEL COMPOUNDS THAT ARE CAPABLE OF BINDING TO THE ACTIVE SITE OF INTERLEUKIN-1B-CONVERTING ENZYME (ICE) AND INHIBITING ACTIVITY OF THAT ENZYME; ADMINISTERING TO TREAT INFLAMMATORY, AUTOIMMUNE, AND NEURODEGENERATIVE DISEASES VERTEX PHARMACEUTICALS, INC. (US) 1999-10-26 US disclosed
US-5847135-A Inhibitors of interleukin-1β converting enzyme VERTEX PHARMACEUTICALS, INCORPORATED (US) 1998-12-08 US disclosed
US-5716929-A THERAPY FOR INFLAMMATION, AUTOIMMUNE DISEASES VERTEX PHARMACEUTICALS, INC. (US) 1998-02-10 US disclosed
US-5656627-A USEFUL IN TREATING INFLAMMATORY, AUTOIMMUNE AND NEURODEGENERATIVE DISEASES VERTEX PHARMACEUTICALS, INC. (US) 1997-08-12 US disclosed
EP-0784628-A1 INHIBITORS OF INTERLEUKIN-1$g(b) CONVERTING ENZYME Vertex Pharmaceuticals Incorporated (US) 1997-07-23 EP disclosed
WO-1995035308-A1 INHIBITORS OF INTERLEUKIN-1β CONVERTING ENZYME VERTEX PHARMACEUTICALS INCORPORATED (US) 1995-12-28 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 (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-20080070953-A1 Inhibitors of interleukin-1 beta converting enzyme IL1B, IL1A, IL1R1 DAO 1916/4885GUSB 1427/4885HPSE 1838/4885
US-20020099042-A1 Inhibitors of interleukin-1 beta converting enzyme IL1B, IL1A, IL1RN DAO 1761/4885GUSB 1348/4885HPSE 1807/4885
US-20110015371-A1 Inhibitors of interleukin-1 beta converting enzyme IL1B, IL1A, IL1R1 DAO 1916/4885GUSB 1427/4885HPSE 1838/4885
US-20120238749-A1 INHIBITORS OF INTERLEUKIN-1 BETA CONVERTING ENZYME IL1B, IL1A, IL1R1 DAO 1916/4885GUSB 1427/4885HPSE 1838/4885

“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.