SCHEMBL12401338

SCHEMBL12401338

Cc1nc(C)c(CC(=O)NC(C(=O)C(C)(C)C)C(C)(C)C)s1

nearest known ligand 0.37

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ACKR3 P25106 1/20 0.37
GAA P10253 3/20 0.37
CCNE1 P24864 1/20 0.36
CDK2 P24941 1/20 0.36
GSK3B P49841 1/20 0.36
ALDH1A1 P00352 3/20 0.35
L3MBTL1 Q9Y468 1/20 0.34
NTRK1 P04629 1/20 0.34
RECQL P46063 2/20 0.32
PSEN1 P49768 1/20 0.32
PSEN2 P49810 1/20 0.32
APH1B Q8WW43 1/20 0.32
NCSTN Q92542 1/20 0.32
APH1A Q96BI3 1/20 0.32
PSENEN Q9NZ42 1/20 0.32
HPGD P15428 1/20 0.32
SMN1; SMN2 Q16637 1/20 0.32
SLC6A3 Q01959 1/20 0.32
RAB9A P51151 1/20 0.31
NPC1 O15118 1/20 0.30

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
SCHEMBL15219771 0.88 GAA (0.36) ACKR3GAACCNE1CDK2GSK3B
SCHEMBL12478669 0.85 CCNE1 (0.35) ACKR3GAACCNE1CDK2GSK3B
SCHEMBL11985510 0.73 GAA (0.40) ACKR3GAAALDH1A1RECQLSLC6A3
SCHEMBL13995833 0.67 GAA (0.43) GAAALDH1A1L3MBTL1RECQLSLC6A3
SCHEMBL12401401 0.67 CYP2C9 (0.42) ALDH1A1SMN1; SMN2
SCHEMBL873381 0.67 PTGDR2 (0.53) GAAALDH1A1RECQLSLC6A3RAB9A
SCHEMBL12401203 0.67 MEN1 (0.54) ALDH1A1HPGD
SCHEMBL12401227 0.67 NPC1 (0.46) ALDH1A1HPGDSMN1; SMN2RAB9ANPC1
SCHEMBL18256147 0.66 GAA (0.43) GAAALDH1A1L3MBTL1NPC1
SCHEMBL12401380 0.66 SMN1; SMN2 (0.36) GAAL3MBTL1HPGDSMN1; SMN2RAB9A

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 ACKR3 3502/4885GAA 773/4885CCNE1 656/4885
US-20070179167-A1 Inhibitors of serine proteases PRSS1, PRSS3, PRSS2 ACKR3 3502/4885GAA 773/4885CCNE1 656/4885
US-20100272681-A1 Inhibitors of Serine Proteases SERPINB1, PRSS1, SPINT2 ACKR3 3281/4885GAA 751/4885CCNE1 215/4885
US-20110182856-A1 INHIBITORS OF SERINE PROTEASES PRSS1, SPINT2, PRSS2 ACKR3 3628/4885GAA 771/4885CCNE1 773/4885

“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.