SCHEMBL645952

SCHEMBL645952

O=C(CCNNC(=O)c1ccccc1)OCc1ccccc1

nearest known ligand 0.54

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
HDAC3 O15379 6/20 0.53
HDAC1 Q13547 5/20 0.53
HDAC2 Q92769 5/20 0.53
NCOR2 Q9Y618 3/20 0.53
KMT2A Q03164 2/20 0.51
ALDH1A1 P00352 2/20 0.51
MAPK1 P28482 1/20 0.51
L3MBTL1 Q9Y468 1/20 0.51
SLC6A2 P23975 1/20 0.51
SLC6A3 Q01959 1/20 0.51
TDP1 Q9NUW8 1/20 0.51
NPC1 O15118 1/20 0.51
RAB9A P51151 1/20 0.51
GUSB P08236 2/20 0.50
PRSS1 P07477 1/20 0.50
CTSG P08311 1/20 0.50
CTRB1 P17538 1/20 0.50
CMA1 P23946 1/20 0.50
CA12 O43570 1/20 0.49
CA1 P00915 1/20 0.49

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
SCHEMBL9335672 0.90 HDAC3 (0.51) HDAC3HDAC1HDAC2NCOR2KMT2A
SCHEMBL27441071 0.86 PRSS1 (0.69) KMT2AALDH1A1MAPK1L3MBTL1SLC6A2
SCHEMBL8657200 0.85 L3MBTL1 (0.59) HDAC3HDAC1HDAC2NCOR2L3MBTL1
SCHEMBL7773331 0.84 HTT (0.55) KMT2AALDH1A1MAPK1L3MBTL1SLC6A2
Hydrochloric Acid SCHEMBL7773347 0.83 HTT (0.54) KMT2AALDH1A1MAPK1L3MBTL1SLC6A2
SCHEMBL6940120 0.83 ALDH1A1 (0.54) KMT2AALDH1A1MAPK1L3MBTL1SLC6A2
SCHEMBL12913502 0.83 PRSS1 (0.64) HDAC2KMT2AALDH1A1MAPK1L3MBTL1
Hydrochloric Acid SCHEMBL7773309 0.82 ALDH1A1 (0.53) KMT2AALDH1A1MAPK1L3MBTL1SLC6A2
SCHEMBL13323438 0.80 ALDH1A1 (0.61) KMT2AALDH1A1MAPK1L3MBTL1SLC6A2
SCHEMBL10200841 0.80 ALDH1A1 (0.53) KMT2AALDH1A1MAPK1L3MBTL1SLC6A2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20120165319-A1 INHIBITORS OF INTERLEUKIN-1 BETA CONVERTING ENZYME VERTEX PHARMACEUTICALS INCORPORATED (US) 2012-06-28 US disclosed
US-20120165319-A1 INHIBITORS OF INTERLEUKIN-1 BETA CONVERTING ENZYME VERTEX PHARMACEUTICALS INCORPORATED (US) 2012-06-28 US disclosed
US-8119631-B2 Inhibitors of interleukin-1β converting enzyme VERTEX PHARMACEUTICALS INCORPORATED (US) 2012-02-21 US disclosed
US-8119631-B2 Inhibitors of interleukin-1β converting enzyme VERTEX PHARMACEUTICALS INCORPORATED (US) 2012-02-21 US disclosed
US-20110178069-A1 INHIBITORS OF INTERLEUKIN-1 BETA CONVERTING ENZYME VERTEX PHARMACEUTICALS INCORPORATED (US) 2011-07-21 US disclosed
EP-2295442-A2 Inhibitors of interleukin-1beta converting enzyme VERTEX PHARMACEUTICALS INCORPORATED (US) 2011-03-16 EP disclosed
US-7790713-B2 Inhibitors of interleukin-1β converting enzyme VERTEX PHARMACEUTICALS INCORPORATED (US) 2010-09-07 US disclosed
US-7790713-B2 Inhibitors of interleukin-1β converting enzyme VERTEX PHARMACEUTICALS INCORPORATED (US) 2010-09-07 US disclosed
EP-2083014-A2 Inhibitors of interleukin-1ß converting enzyme Vertex Pharmceuticals Incorporated (US) 2009-07-29 EP disclosed
US-20080039449-A1 Inhibitors of interleukin-1beta converting enzyme BATCHELOR MARK J 2008-02-14 US disclosed
US-20050143436-A1 Inhibitors of interleukin-1beta converting enzyme VERTEX PHARMACEUTICALS INCORPORATED 2005-06-30 US disclosed
US-20030225269-A1 Inhibitors of interleukin-1beta converting enzyme VERTEX PHARMACEUTICALS INCORPORATED 2003-12-04 US disclosed
US-6423840-B1 FORMING N-ACYLAMINO COMPOUND VERTEX PHARMACEUTICALS INCORPORATED 2002-07-23 US disclosed
US-6258948-B1 AN N-ACYLAMINO COMPOUND; ANTIINFLAMMATORY AGENTS, AUTOIMMUNE DISEASES VERTEX PHARMACEUTICALS, INCORPORATED 2001-07-10 US disclosed
US-6204261-B1 Inhibitors of interleukin-1β Converting enzyme inhibitors VERTEX PHARMACEUTICALS INCORPORATED 2001-03-20 US disclosed
US-6008217-A AN ENZYME INHIBITOR AGAINST INTERLEUKIN-1B, FOR TREATING APOPTOSIS-MEDIATED DISEASES, INCLUDING INFLAMMATORY DISEASES, AUTOIMMUNE DISEASES, PROLIFERATIVE DISORDERS, INFECTIOUS DISEASES, AND DEGENERATIVE DISEASES VERTEX PHARMACEUTICALS INCORPORATED (US) 1999-12-28 US disclosed
US-5874424-A Inhibitors of interleukin-1β converting enzyme VERTEX PHARMACEUTICALS INCORPORATED (US) 1999-02-23 US disclosed
EP-0869967-A2 INHIBITORS OF INTERLEUKIN-1$g(b) CONVERTING ENZYME Vertex Pharmaceuticals Incorporated (US) 1998-10-14 EP disclosed
WO-1997022619-A2 INHIBITORS OF INTERLEUKIN-1β CONVERTING ENZYME VERTEX PHARMACEUTICALS INCORPORATED (US) 1997-06-26 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 (5 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-20110178069-A1 INHIBITORS OF INTERLEUKIN-1 BETA CONVERTING ENZYME IL1A, IFNAR1, IL1B HDAC3 1734/4885HDAC1 1192/4885HDAC2 2346/4885
US-20120165319-A1 INHIBITORS OF INTERLEUKIN-1 BETA CONVERTING ENZYME IL1A, IFNAR1, IL1B HDAC3 1734/4885HDAC1 1192/4885HDAC2 2346/4885
US-20080039449-A1 Inhibitors of interleukin-1beta converting enzyme IL1A, IL1B, IFNAR1 HDAC3 1638/4885HDAC1 1019/4885HDAC2 2293/4885
US-20050143436-A1 Inhibitors of interleukin-1beta converting enzyme IL1A, IL1B, IFNAR1 HDAC3 1663/4885HDAC1 1033/4885HDAC2 2344/4885
US-20030225269-A1 Inhibitors of interleukin-1beta converting enzyme IL1A, APAF1, IL1B HDAC3 1575/4885HDAC1 1052/4885HDAC2 2355/4885

“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.