SCHEMBL3813294

SCHEMBL3813294

CCC(C)c1ccc(NC(C(=O)O)c2ccc(C(S)Cc3ccco3)o2)cc1

nearest known ligand 0.46

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
NPC1 O15118 8/20 0.46
RAB9A P51151 8/20 0.46
SMN1; SMN2 Q16637 3/20 0.36
MAPT P10636 1/20 0.36
NFKB1 P19838 1/20 0.36
NFKB2 Q00653 1/20 0.36
RELA Q04206 1/20 0.36
MEN1 O00255 3/20 0.36
KMT2A Q03164 3/20 0.36
TSHR P16473 2/20 0.36
NPSR1 Q6W5P4 3/20 0.34
NAMPT P43490 1/20 0.34
ALDH1A1 P00352 3/20 0.33
TP53 P04637 1/20 0.33
POLB P06746 1/20 0.33
HTT P42858 1/20 0.33
PTGS1 P23219 1/20 0.33
PTGS2 P35354 1/20 0.33
PLA2G1B P04054 1/20 0.32
HPGD P15428 1/20 0.32

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
SCHEMBL3817576 0.84 RAB9A (0.47) NPC1RAB9ASMN1; SMN2MAPTMEN1
SCHEMBL3813291 0.82 NPC1 (0.46) NPC1RAB9ASMN1; SMN2MAPTNFKB1
SCHEMBL28747879 0.82 NPC1 (0.47) NPC1RAB9ASMN1; SMN2MAPTNFKB1
SCHEMBL3817533 0.79 MAPT (0.40) NPC1RAB9ASMN1; SMN2MAPTMEN1
SCHEMBL28747882 0.77 MAPT (0.41) NPC1RAB9ASMN1; SMN2MAPTNFKB1
SCHEMBL3807930 0.73 TSHR (0.40) NPC1RAB9ASMN1; SMN2MAPTNFKB1
SCHEMBL3810184 0.67 MAPT (0.40) NPC1RAB9ASMN1; SMN2MAPTMEN1
SCHEMBL3808032 0.66 TSHR (0.43) NPC1RAB9ASMN1; SMN2MAPTMEN1
SCHEMBL27577725 0.66 KMT2A (0.36) NPC1RAB9ASMN1; SMN2MAPTMEN1
SCHEMBL3809724 0.65 TSHR (0.47) NPC1RAB9ASMN1; SMN2MAPTMEN1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1341786-B9 SUBSTITUTED DERIVATIVES OF AMINOFURAN-2-YL-ACETIC ACID AND AMINOTHIEN-2-YL-ACETIC ACID AND THE USE THEREOF FOR TREATING MIGRAINES AND PAIN GRUENENTHAL GMBH (DE) 2009-08-05 EP claimed
EP-1341786-B1 SUBSTITUTED DERIVATIVES OF AMINOFURAN-2-YL-ACETIC ACID AND AMINOTHIEN-2-YL-ACETIC ACID AND THE USE THEREOF FOR TREATING MIGRAINES AND PAIN GRUENENTHAL GMBH (DE) 2008-12-24 EP claimed