SCHEMBL948426

SCHEMBL948426

O=C(O)c1c[nH]c(CCc2ccccc2)n1

nearest known ligand 0.50

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
RNASEH1 O60930 1/20 0.49
NPC1 O15118 1/20 0.42
RAB9A P51151 1/20 0.42
DAO P14920 3/20 0.42
FFAR1 O14842 1/20 0.42
MMP2 P08253 1/20 0.41
TAAR1 Q96RJ0 1/20 0.41
HCAR2 Q8TDS4 1/20 0.41
HDAC6 Q9UBN7 1/20 0.40
BRS3 P32247 1/20 0.40
KEAP1 Q14145 1/20 0.40
P2RX3 P56373 1/20 0.40
CES1 P23141 1/20 0.40

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
SCHEMBL948656 0.85 HCAR2 (0.49) RNASEH1DAOTAAR1HCAR2
SCHEMBL949159 0.83 MMP2 (0.56) RNASEH1MMP2CES1
SCHEMBL951471 0.82 DAO (0.45) DAOFFAR1TAAR1HDAC6
SCHEMBL10076281 0.82 FFAR1 (0.44) FFAR1BRS3CES1
SCHEMBL9596390 0.77 RAB9A (0.46) RNASEH1NPC1RAB9ADAOTAAR1
SCHEMBL11119674 0.77 HTR7 (0.36) HCAR2
SCHEMBL7425210 0.77 HCAR2 (0.46) DAOHCAR2
SCHEMBL3689833 0.74 HCAR2 (0.41) DAOHCAR2
SCHEMBL10704195 0.74 RAB9A (0.46) NPC1RAB9ADAOTAAR1
SCHEMBL8958095 0.74 RAB9A (0.46) RNASEH1NPC1RAB9ADAOTAAR1

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 RNASEH1 315/4885NPC1 655/4885RAB9A 2305/4885
US-20020099042-A1 Inhibitors of interleukin-1 beta converting enzyme IL1B, IL1A, IL1RN RNASEH1 319/4885NPC1 713/4885RAB9A 2339/4885
US-20110015371-A1 Inhibitors of interleukin-1 beta converting enzyme IL1B, IL1A, IL1R1 RNASEH1 315/4885NPC1 655/4885RAB9A 2305/4885
US-20120238749-A1 INHIBITORS OF INTERLEUKIN-1 BETA CONVERTING ENZYME IL1B, IL1A, IL1R1 RNASEH1 315/4885NPC1 655/4885RAB9A 2305/4885

“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.