SCHEMBL4563331

SCHEMBL4563331

CC(NC(=O)OC(C)(C)C)c1c(Br)c(C#N)nn1C

nearest known ligand 0.39

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
AAK1 Q2M2I8 2/20 0.39
CTSK P43235 9/20 0.38
CTSS P25774 8/20 0.38
KMT2A Q03164 2/20 0.38
TSHR P16473 1/20 0.37
HSD17B10 Q99714 1/20 0.37
CTSB P07858 3/20 0.36
CTSL P07711 2/20 0.36
SYK P43405 1/20 0.35
TRPA1 O75762 1/20 0.35
MEN1 O00255 1/20 0.35
EGLN2 Q96KS0 1/20 0.34
ALDH1A1 P00352 1/20 0.33
L3MBTL1 Q9Y468 1/20 0.33

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
SCHEMBL15695520 0.74 KDM4E (0.41) CTSKCTSSSYKALDH1A1L3MBTL1
SCHEMBL1233941 0.72 ALDH1A1 (0.43) AAK1KMT2ASYKMEN1ALDH1A1
SCHEMBL31146134 0.72 KMT2A (0.49) AAK1CTSKCTSSKMT2ATSHR
SCHEMBL19403329 0.67 KMT2A (0.40) AAK1CTSKCTSSKMT2ATSHR
SCHEMBL19403330 0.67 KMT2A (0.40) AAK1CTSKCTSSKMT2ATSHR
SCHEMBL31145916 0.67 KMT2A (0.49) CTSKCTSSKMT2ATSHRHSD17B10
SCHEMBL1164017 0.66 CTSK (0.53) CTSKCTSSCTSBCTSL
SCHEMBL2563210 0.66 CTSK (0.53) CTSKCTSSCTSBCTSL
SCHEMBL1164016 0.66 CTSK (0.53) CTSKCTSSCTSBCTSL
SCHEMBL29529110 0.65 CTSS (0.43) CTSKCTSSCTSBCTSL

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1696912-A4 PYRAZOLOPYRIDINES AND ANALOGS THEREOF 3M INNOVATIVE PROPERTIES CO (US) 2009-06-03 EP disclosed
EP-1696912-A2 PYRAZOLOPYRIDINES AND ANALOGS THEREOF 3M Innovative Properties Company (US) 2006-09-06 EP disclosed
WO-2005079195-A2 PYRAZOLOPYRIDINES AND ANALOGS THEREOF 3M INNOVATIVE PROPERTIES COMPANY (US) 2005-09-01 WO disclosed