SCHEMBL29954565

SCHEMBL29954565

COc1cccnc1B(O)O

nearest known ligand 0.50

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ENPP2 Q13822 1/20 0.50
PLAU P00749 1/20 0.47
ORAI1 Q96D31 1/20 0.44
ORAI2 Q96SN7 1/20 0.44
ORAI3 Q9BRQ5 1/20 0.44
PDGFRB P09619 1/20 0.43
PDGFRA P16234 1/20 0.43
NPC1 O15118 5/20 0.41
RAB9A P51151 4/20 0.41
SMN1; SMN2 Q16637 3/20 0.41
MEN1 O00255 3/20 0.41
KMT2A Q03164 3/20 0.41
LMNA P02545 2/20 0.41
CA1 P00915 2/20 0.41
CA2 P00918 2/20 0.41
CA12 O43570 1/20 0.41
CA4 P22748 1/20 0.41
CA7 P43166 1/20 0.41
CA9 Q16790 1/20 0.41
CA14 Q9ULX7 1/20 0.41

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
SCHEMBL4704071 1.00 ENPP2 (0.50) ENPP2PLAUORAI1ORAI2ORAI3
SCHEMBL7156007 0.81 ENPP2 (0.35) ENPP2PLAUORAI1ORAI2ORAI3
SCHEMBL2657700 0.78 ENPP2 (0.39) ENPP2PLAUORAI1ORAI2ORAI3
SCHEMBL29232877 0.74 ENPP2 (0.37) ENPP2PLAUORAI1ORAI2ORAI3
SCHEMBL29954004 0.73 ENPP2 (0.38) ENPP2ORAI1ORAI2ORAI3KMT2A
SCHEMBL2108200 0.72 NOS3 (0.46) PLAUNPC1RAB9ASMN1; SMN2KMT2A
SCHEMBL31259513 0.72
SCHEMBL178392 0.72
SCHEMBL27267479 0.72
SCHEMBL28983741 0.72 KDM4E (0.47) NPC1RAB9ASMN1; SMN2MEN1KMT2A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20220340893-A1 BI-FUNCTIONAL COMPLEXES AND METHODS FOR MAKING AND USING SUCH COMPLEXES NUEVOLUTION A/S (DK) 2022-10-27 US disclosed