SCHEMBL644819

SCHEMBL644819

C[C@@H](CNc1ncccc1N)NC(=O)OC(C)(C)C

nearest known ligand 0.44

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CCNE2 O96020 1/20 0.44
CCNA2 P20248 1/20 0.44
CCNE1 P24864 1/20 0.44
CDK2 P24941 1/20 0.44
CCNA1 P78396 1/20 0.44
ATM Q13315 2/20 0.38
CA2 P00918 3/20 0.38
CA1 P00915 2/20 0.38
CA7 P43166 2/20 0.38
CA4 P22748 1/20 0.38
CA9 Q16790 1/20 0.38
AAK1 Q2M2I8 3/20 0.38
PCSK9 Q8NBP7 1/20 0.38
KDM4E B2RXH2 3/20 0.37
ALDH1A1 P00352 2/20 0.37
HPGD P15428 1/20 0.37
HSD17B10 Q99714 1/20 0.37
TRPA1 O75762 1/20 0.37
FDPS P14324 1/20 0.36
MAPT P10636 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
SCHEMBL644995 0.86 PPARA (0.44) ATMCTSSCTSKAPP
SCHEMBL647288 0.85 KLK5 (0.40) CCNE2CCNA2CCNE1CDK2CCNA1
SCHEMBL4269459 0.81 TRPA1 (0.41) ATMCA2CA1CA7CA4
SCHEMBL4269455 0.79 LATS1 (0.50) CA2CA1CA9KDM4EALDH1A1
SCHEMBL550667 0.78 METAP1 (0.46) CA2CA1CA9KDM4EALDH1A1
SCHEMBL15156727 0.77 KDM4E (0.42) CA2CA1CA9KDM4EALDH1A1
SCHEMBL28650853 0.76 HDAC1 (0.39) CA2CA1CA9KDM4EALDH1A1
SCHEMBL16879880 0.76 GAA (0.47) CA2CA1CA9KDM4EALDH1A1
SCHEMBL20157340 0.75 CCNE2 (0.42) CCNE2CCNA2CCNE1CDK2CCNA1
SCHEMBL13257888 0.74 ATM (0.50) CCNE2CCNA2CCNE1CDK2CCNA1

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 10 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-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-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-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-6204261-B1 Inhibitors of interleukin-1β Converting enzyme inhibitors VERTEX PHARMACEUTICALS INCORPORATED 2001-03-20 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 CCNE2 2629/4885CCNA2 2395/4885CCNE1 1473/4885
US-20120165319-A1 INHIBITORS OF INTERLEUKIN-1 BETA CONVERTING ENZYME IL1A, IFNAR1, IL1B CCNE2 2629/4885CCNA2 2395/4885CCNE1 1473/4885
US-20080039449-A1 Inhibitors of interleukin-1beta converting enzyme IL1A, IL1B, IFNAR1 CCNE2 2366/4885CCNA2 2037/4885CCNE1 1284/4885
US-20050143436-A1 Inhibitors of interleukin-1beta converting enzyme IL1A, IL1B, IFNAR1 CCNE2 2354/4885CCNA2 2052/4885CCNE1 1250/4885
US-20030225269-A1 Inhibitors of interleukin-1beta converting enzyme IL1A, APAF1, IL1B CCNE2 2505/4885CCNA2 2043/4885CCNE1 1467/4885

“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.