SCHEMBL949772

SCHEMBL949772

CCCCc1ccc(NC(=O)OCc2ccccc2)c(=O)[nH]1

nearest known ligand 0.51

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
NPC1 O15118 1/20 0.51
RAB9A P51151 1/20 0.51
MAOB P27338 1/20 0.46
CASP3 P42574 1/20 0.46
SMN1; SMN2 Q16637 2/20 0.43
NAAA Q02083 1/20 0.42
ASAH1 Q13510 1/20 0.42
POLB P06746 1/20 0.42
CYP1A2 P05177 1/20 0.42
CYP2C19 P33261 1/20 0.42
ROCK2 O75116 1/20 0.42
ALDH1A1 P00352 1/20 0.41
CYP3A4 P08684 1/20 0.41
TSHR P16473 1/20 0.41
MAPK1 P28482 1/20 0.41
TDP1 Q9NUW8 1/20 0.41
L3MBTL1 Q9Y468 1/20 0.41
GAA P10253 1/20 0.41
PLAU P00749 1/20 0.41
CTSL P07711 1/20 0.41

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
SCHEMBL7315228 0.93 NPC1 (0.53) NPC1RAB9AMAOBCASP3SMN1; SMN2
SCHEMBL7283277 0.88 NPC1 (0.52) NPC1RAB9AMAOBCASP3SMN1; SMN2
SCHEMBL7342183 0.88 NPC1 (0.56) NPC1RAB9AMAOBCASP3SMN1; SMN2
SCHEMBL948055 0.84 NPC1 (0.53) NPC1RAB9AMAOBCASP3SMN1; SMN2
SCHEMBL9339127 0.82 TNKS (0.45) SMN1; SMN2NAAAASAH1L3MBTL1PLAU
SCHEMBL4416727 0.80 NPC1 (0.62) NPC1RAB9AMAOBCASP3SMN1; SMN2
SCHEMBL9338776 0.80 KDM4E (0.49) NPC1RAB9ASMN1; SMN2POLBCYP2C19
SCHEMBL9530581 0.80 TDP1 (0.56) NPC1RAB9ACASP3SMN1; SMN2POLB
SCHEMBL9341338 0.79 TRPV1 (0.49) NPC1RAB9ANAAAPOLBCYP1A2
SCHEMBL8642840 0.78 NPC1 (0.50) NPC1RAB9AMAOBCASP3SMN1; SMN2

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 NPC1 655/4885RAB9A 2305/4885MAOB 677/4885
US-20020099042-A1 Inhibitors of interleukin-1 beta converting enzyme IL1B, IL1A, IL1RN NPC1 713/4885RAB9A 2339/4885MAOB 647/4885
US-20110015371-A1 Inhibitors of interleukin-1 beta converting enzyme IL1B, IL1A, IL1R1 NPC1 655/4885RAB9A 2305/4885MAOB 677/4885
US-20120238749-A1 INHIBITORS OF INTERLEUKIN-1 BETA CONVERTING ENZYME IL1B, IL1A, IL1R1 NPC1 655/4885RAB9A 2305/4885MAOB 677/4885

“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.