SCHEMBL949991

SCHEMBL949991

COc1ccc(CCCc2c[nH]c(C(=O)O)n2)cc1

nearest known ligand 0.49

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
CALM1 P0DP23 1/20 0.49
ALOX5 P09917 2/20 0.46
P2RX3 P56373 1/20 0.44
F2RL1 P55085 1/20 0.43
ALDH1A1 P00352 3/20 0.43
MAPT P10636 1/20 0.42
SMN1; SMN2 Q16637 1/20 0.42
POLB P06746 1/20 0.42
FFAR1 O14842 1/20 0.42
PLAAT3 P53816 1/20 0.41
PLAAT5 Q96KN8 1/20 0.41
PLAAT2 Q9NWW9 1/20 0.41
PLAAT4 Q9UL19 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
SCHEMBL11099252 0.79 CALM1 (0.49) CALM1ALOX5F2RL1ALDH1A1POLB
SCHEMBL244070 0.72 CALM1 (0.79) CALM1ALOX5F2RL1
SCHEMBL503646 0.70 ALOX5 (0.68) CALM1ALOX5F2RL1ALDH1A1SMN1; SMN2
SCHEMBL5632470 0.69 LTA4H (0.69) CALM1ALOX5ALDH1A1PLAAT3PLAAT5
SCHEMBL1274985 0.68 ALOX5 (0.66) CALM1ALOX5F2RL1ALDH1A1POLB
SCHEMBL12305405 0.68 CALM1 (0.62) CALM1ALOX5F2RL1SMN1; SMN2POLB
SCHEMBL1171967 0.68 LTB4R (0.67) CALM1ALOX5F2RL1MAPTFFAR1
SCHEMBL5046188 0.68 CALM1 (0.49) CALM1ALOX5ALDH1A1POLB
SCHEMBL2362396 0.68 RARB (0.69) ALDH1A1MAPTSMN1; SMN2POLB
SCHEMBL4254058 0.68 CALM1 (0.72) CALM1ALOX5F2RL1

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 CALM1 349/4885ALOX5 701/4885P2RX3 3469/4885
US-20020099042-A1 Inhibitors of interleukin-1 beta converting enzyme IL1B, IL1A, IL1RN CALM1 336/4885ALOX5 674/4885P2RX3 3552/4885
US-20110015371-A1 Inhibitors of interleukin-1 beta converting enzyme IL1B, IL1A, IL1R1 CALM1 349/4885ALOX5 701/4885P2RX3 3469/4885
US-20120238749-A1 INHIBITORS OF INTERLEUKIN-1 BETA CONVERTING ENZYME IL1B, IL1A, IL1R1 CALM1 349/4885ALOX5 701/4885P2RX3 3469/4885

“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.