SCHEMBL21186112

SCHEMBL21186112

COc1ccnc(C(=O)Nc2nc3ccc(C(=O)OCc4ccccc4)cc3s2)c1O

nearest known ligand 0.56

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
SCD O00767 7/20 0.56
SMN1; SMN2 Q16637 6/20 0.54
NPC1 O15118 5/20 0.54
RAB9A P51151 5/20 0.54
KDM4E B2RXH2 4/20 0.54
TP53 P04637 3/20 0.54
HSD17B10 Q99714 2/20 0.54
ALDH1A1 P00352 2/20 0.54
MAPT P10636 2/20 0.54
USP2 O75604 1/20 0.54
HTT P42858 2/20 0.49
HPGD P15428 1/20 0.49
NFKB1 P19838 1/20 0.49
NFKB2 Q00653 1/20 0.49
RELA Q04206 1/20 0.49
MET P08581 1/20 0.48
STAT1 P42224 1/20 0.48
L3MBTL1 Q9Y468 1/20 0.47
PIK3CA P42336 2/20 0.46
PIK3CB P42338 1/20 0.46

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
SCHEMBL21186067 0.87 SCD (0.65) SCDRAB9AKDM4EMAPTHTT
SCHEMBL21186392 0.87 SCD (0.67) SCDSMN1; SMN2NPC1RAB9AKDM4E
SCHEMBL21186330 0.86 SCD (0.53) SCDSMN1; SMN2NPC1RAB9AKDM4E
SCHEMBL21186283 0.86 SCD (0.63) SCDSMN1; SMN2NPC1RAB9AKDM4E
SCHEMBL21186152 0.85 SCD (0.52) SCDSMN1; SMN2NPC1RAB9AKDM4E
SCHEMBL21186202 0.85 SMN1; SMN2 (0.54) SCDSMN1; SMN2NPC1RAB9AKDM4E
SCHEMBL21186069 0.85 SCD (0.51) SCDSMN1; SMN2NPC1RAB9AKDM4E
SCHEMBL21186033 0.84 SCD (0.53) SCDSMN1; SMN2NPC1RAB9AKDM4E
SCHEMBL21186109 0.83 NPC1 (0.53) SCDSMN1; SMN2NPC1RAB9AKDM4E
SCHEMBL21186122 0.83 SCD (0.52) SCDSMN1; SMN2NPC1RAB9AKDM4E

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
WO-2019141980-A1 AGRICULTURAL CHEMICALS GLOBACHEM NV (BE) 2019-07-25 WO disclosed