SCHEMBL12401728

SCHEMBL12401728

CCCC(NC(C)(C)C)C(=O)C(=O)NC(C)CC

nearest known ligand 0.40

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
CTSK P43235 11/20 0.40
MMP1 P03956 1/20 0.36
MMP2 P08253 1/20 0.36
MMP3 P08254 1/20 0.36
PKM P14618 1/20 0.33
SMN1; SMN2 Q16637 1/20 0.33
CTSL P07711 1/20 0.32
CTSB P07858 1/20 0.32
CTSS P25774 1/20 0.32
CA1 P00915 1/20 0.32
CA2 P00918 1/20 0.32
POLB P06746 1/20 0.31
ALPL P05186 1/20 0.31
GAA P10253 1/20 0.31
HTT P42858 1/20 0.31
L3MBTL1 Q9Y468 1/20 0.31

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
SCHEMBL12401696 0.92 CTSK (0.41) CTSKSMN1; SMN2CTSLCTSBCTSS
SCHEMBL12401677 0.87 CTSK (0.52) CTSKCTSLCTSBCTSSCA1
SCHEMBL12401682 0.85 CTSK (0.38) CTSKMMP1MMP2CTSSCA1
SCHEMBL14943752 0.81 MMP1 (0.39) CTSKMMP1MMP2MMP3PKM
SCHEMBL12401535 0.81 CTSK (0.36) CTSKMMP1MMP2MMP3CTSS
SCHEMBL12401532 0.81 CTSK (0.36) CTSKMMP1MMP2MMP3CTSS
SCHEMBL12401639 0.80 CTSK (0.35) CTSKCTSSCA1CA2
SCHEMBL12401542 0.78 CTSK (0.34) CTSKCTSLCTSBCTSSCA1
SCHEMBL13350501 0.77 ADH1B (0.39) CTSKMMP1MMP2MMP3PKM
SCHEMBL12404681 0.77 CYP2D6 (0.37) CTSKMMP1SMN1; SMN2CTSSPOLB

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8575208-B2 Inhibitors of serine proteases VERTEX PHARMACEUTICALS INCORPORATED (US) 2013-11-05 US disclosed
US-8440706-B2 Inhibitors of serine proteases VERTEX PHARMACEUTICALS INCORPORATED (US) 2013-05-14 US disclosed
US-8372873-B2 Inhibitors of serine proteases VERTEX PHARMACEUTICALS INCORPORATED (US) 2013-02-12 US disclosed
US-20110182856-A1 INHIBITORS OF SERINE PROTEASES VERTEX PHARMACEUTICALS INCORPORATED (US) 2011-07-28 US disclosed
US-7985762-B2 Inhibitors of serine proteases VERTEX PHARMACEUTICALS INCORPORATED (US) 2011-07-26 US disclosed
US-20110165120-A1 INHIBITORS OF SERINE PROTEASES VERTEX PHARMACEUTICALS INCORPORATED (US) 2011-07-07 US disclosed
US-7964624-B1 Inhibitors of serine proteases VERTEX PHARMACEUTICALS INCORPORATED (US) 2011-06-21 US disclosed
US-20100272681-A1 Inhibitors of Serine Proteases VERTEX PHARMACEUTICALS INCORPORATED (US) 2010-10-28 US disclosed
US-20070179167-A1 Inhibitors of serine proteases VERTEX PHARMACEUTICALS INCORPORATED 2007-08-02 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-20110165120-A1 INHIBITORS OF SERINE PROTEASES PRSS1, PRSS3, PRSS2 CTSK 217/4885MMP1 523/4885MMP2 120/4885
US-20070179167-A1 Inhibitors of serine proteases PRSS1, PRSS3, PRSS2 CTSK 217/4885MMP1 523/4885MMP2 120/4885
US-20100272681-A1 Inhibitors of Serine Proteases SERPINB1, PRSS1, SPINT2 CTSK 109/4885MMP1 871/4885MMP2 319/4885
US-20110182856-A1 INHIBITORS OF SERINE PROTEASES PRSS1, SPINT2, PRSS2 CTSK 240/4885MMP1 599/4885MMP2 107/4885

“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.