SCHEMBL645872

SCHEMBL645872

O=C[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN2C(=O)CC[C@H](NC(=O)c3cc4ccccc4[nH]3)C(=O)N12

nearest known ligand 0.76

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
CASP1 P29466 10/20 0.76
IL1B P01584 2/20 0.71
F2 P00734 1/20 0.47
F10 P00742 1/20 0.47
PLG P00747 1/20 0.47
PRSS1 P07477 1/20 0.47
MME P08473 1/20 0.45
ACE P12821 1/20 0.45
CASP3 P42574 2/20 0.43
CASP8 Q14790 2/20 0.43
LCK P06239 1/20 0.42
PYGL P06737 1/20 0.42
PYGM P11217 1/20 0.42

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
SCHEMBL1410066 1.00 CASP1 (0.76) CASP1IL1BF2F10PLG
SCHEMBL8248977 0.87 CASP1 (1.00) CASP1IL1BMMEACECASP3
SCHEMBL645750 0.87 CASP1 (1.00) CASP1IL1BMMEACECASP3
SCHEMBL2218994 0.87 CASP1 (1.00) CASP1IL1BMMEACECASP3
SCHEMBL10199707 0.86 CASP1 (0.84) CASP1IL1BMMEACECASP3
SCHEMBL10199740 0.85 CASP1 (0.56) CASP1IL1BF2F10PLG
SCHEMBL10199524 0.85 CASP1 (0.76) CASP1IL1BMMEACECASP3
SCHEMBL10247870 0.85 CASP1 (0.56) CASP1IL1BF2F10PLG
SCHEMBL1414699 0.85 CASP1 (0.80) CASP1IL1BMMEACECASP3
SCHEMBL647338 0.85 CASP1 (0.80) CASP1IL1BMMEACECASP3

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 15 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-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-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
US-20110178069-A1 INHIBITORS OF INTERLEUKIN-1 BETA CONVERTING ENZYME VERTEX PHARMACEUTICALS INCORPORATED (US) 2011-07-21 US 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
US-7790713-B2 Inhibitors of interleukin-1β converting enzyme VERTEX PHARMACEUTICALS INCORPORATED (US) 2010-09-07 US disclosed
US-20080039449-A1 Inhibitors of interleukin-1beta converting enzyme BATCHELOR MARK J 2008-02-14 US 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-6258948-B1 AN N-ACYLAMINO COMPOUND; ANTIINFLAMMATORY AGENTS, AUTOIMMUNE DISEASES VERTEX PHARMACEUTICALS, INCORPORATED 2001-07-10 US 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-20110178069-A1 INHIBITORS OF INTERLEUKIN-1 BETA CONVERTING ENZYME IL1A, IFNAR1, IL1B CASP1 6/4885IL1B 3/4885F2 1160/4885
US-20120165319-A1 INHIBITORS OF INTERLEUKIN-1 BETA CONVERTING ENZYME IL1A, IFNAR1, IL1B CASP1 6/4885IL1B 3/4885F2 1160/4885
US-20080039449-A1 Inhibitors of interleukin-1beta converting enzyme IL1A, IL1B, IFNAR1 CASP1 5/4885IL1B 2/4885F2 1110/4885
US-20050143436-A1 Inhibitors of interleukin-1beta converting enzyme IL1A, IL1B, IFNAR1 CASP1 5/4885IL1B 2/4885F2 1152/4885

“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.