SCHEMBL948167

SCHEMBL948167

C=CCN(C(=O)OC(C)(C)C)C(Cc1ccccc1)C(=O)O

nearest known ligand 0.44

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
L3MBTL1 Q9Y468 3/20 0.43
NPSR1 Q6W5P4 1/20 0.41
ATM Q13315 1/20 0.39
ITGA4 P13612 1/20 0.39
ITGB7 P26010 1/20 0.39
ACE P12821 1/20 0.39
CTSS P25774 2/20 0.38
CTSL P07711 1/20 0.38
CTSB P07858 1/20 0.38
CTSK P43235 1/20 0.38
MAPT P10636 1/20 0.38
SLC7A5 Q01650 1/20 0.38
CYP1A2 P05177 1/20 0.36
ALDH1A1 P00352 1/20 0.36
LMNA P02545 1/20 0.36
POLB P06746 1/20 0.36
HSD17B10 Q99714 1/20 0.36
AKT1 P31749 2/20 0.36

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
SCHEMBL948156 1.00 L3MBTL1 (0.43) L3MBTL1NPSR1ATMITGA4ITGB7
SCHEMBL6593765 0.89 ITGA4 (0.44) L3MBTL1NPSR1ATMITGA4ITGB7
SCHEMBL6593761 0.89 ITGA4 (0.44) L3MBTL1NPSR1ATMITGA4ITGB7
SCHEMBL7293819 0.89 ITGA4 (0.44) L3MBTL1NPSR1ATMITGA4ITGB7
SCHEMBL27390921 0.89 L3MBTL1 (0.42) L3MBTL1NPSR1CTSSCTSKMAPT
SCHEMBL27413418 0.88 MMP1 (0.42) L3MBTL1NPSR1ATMITGA4ITGB7
SCHEMBL27432907 0.88 GHSR (0.46) ACECTSSCTSBCTSK
SCHEMBL6588963 0.87 HPGD (0.48) L3MBTL1NPSR1CTSSCTSLCTSB
SCHEMBL6588969 0.87 HPGD (0.48) L3MBTL1NPSR1CTSSCTSLCTSB
SCHEMBL12450952 0.86 CTSS (0.41) L3MBTL1NPSR1ATMITGA4ITGB7

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-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-0830347-B1 NOVEL SUBSTITUTED PIPERAZINE DERIVATIVES HAVING TACHYKININ RECEPTOR ANTAGONISTS ACTIVITY AVENTIS PHARMA INC (US) 2004-09-22 EP disclosed
EP-1394175-A1 Inhibitors of interleukin-1beta converting enzyme Vertex Pharmaceuticals Incorporated (US) 2004-03-03 EP disclosed
CN-1098255-C Novel substituted piperazine derivatives having tachyknin receptor antagonists activity AVENTIS PHARMA INC (US) 2003-01-08 CN disclosed
US-20020099042-A1 Inhibitors of interleukin-1 beta converting enzyme VERTEX PHARMACEUTICALS INCORPORATED 2002-07-25 US disclosed
US-5847135-A Inhibitors of interleukin-1β converting enzyme VERTEX PHARMACEUTICALS, INCORPORATED (US) 1998-12-08 US disclosed
EP-0767783-B1 SUBSTITUTED ALKYLDIAMINE DERIVATIVES AND THEIR USE AS TACHYKININ ANTAGONISTS MERRELL PHARMA INC (US) 1998-08-19 EP disclosed
CN-1181753-A Novel substituted piperazine derivatives having tachyknin receptor antagonists activity HOECHST MARION ROUSSEL INC (US) 1998-05-13 CN disclosed
EP-0830347-A1 NOVEL SUBSTITUTED PIPERAZINE DERIVATIVES HAVING TACHYKININ RECEPTOR ANTAGONISTS ACTIVITY HOECHST MARION ROUSSEL, INC. (US) 1998-03-25 EP disclosed
US-5716929-A THERAPY FOR INFLAMMATION, AUTOIMMUNE DISEASES VERTEX PHARMACEUTICALS, INC. (US) 1998-02-10 US disclosed
CN-1155883-A Substituted alkyldiamine derivatives and their use as tachykinin antagonists MERRELL PHARMA INC (US) 1997-07-30 CN disclosed
EP-0767783-A1 SUBSTITUTED ALKYLDIAMINE DERIVATIVES AND THEIR USE AS TACHYKININ ANTAGONISTS MERRELL PHARMACEUTICALS INC. (US) 1997-04-16 EP disclosed
US-5597845-A TACHYKININ ANTAGONISTS MERRELL PHARMACEUTICALS INC. (US) 1997-01-28 US disclosed
WO-1996032385-A1 NOVEL SUBSTITUTED PIPERAZINE DERIVATIVES HAVING TACHYKININ RECEPTOR ANTAGONISTS ACTIVITY HOECHST MARION ROUSSEL, INC. (US) 1996-10-17 WO disclosed
WO-1995035279-A1 SUBSTITUTED ALKYLDIAMINE DERIVATIVES AND THEIR USE AS TACHYKININ ANTAGONISTS MERRELL PHARMACEUTICALS INC. (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 L3MBTL1 4041/4885NPSR1 3954/4885ATM 4658/4885
US-20020099042-A1 Inhibitors of interleukin-1 beta converting enzyme IL1B, IL1A, IL1RN L3MBTL1 4055/4885NPSR1 3930/4885ATM 4673/4885
US-20110015371-A1 Inhibitors of interleukin-1 beta converting enzyme IL1B, IL1A, IL1R1 L3MBTL1 4041/4885NPSR1 3954/4885ATM 4658/4885
US-20120238749-A1 INHIBITORS OF INTERLEUKIN-1 BETA CONVERTING ENZYME IL1B, IL1A, IL1R1 L3MBTL1 4041/4885NPSR1 3954/4885ATM 4658/4885

“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.