SCHEMBL28873609

SCHEMBL28873609

O=C(OCCCc1cccs1)c1ccccc1

nearest known ligand 0.62

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
TDP1 Q9NUW8 1/20 0.62
POLB P06746 3/20 0.58
ALDH1A1 P00352 2/20 0.58
TSHR P16473 1/20 0.58
SMN1; SMN2 Q16637 1/20 0.58
L3MBTL1 Q9Y468 1/20 0.58
NPC1 O15118 5/20 0.57
HPGD P15428 4/20 0.57
LMNA P02545 3/20 0.57
NFKB1 P19838 1/20 0.52
NFKB2 Q00653 1/20 0.52
RELA Q04206 1/20 0.52
RAB9A P51151 3/20 0.48
MEN1 O00255 2/20 0.48
KMT2A Q03164 2/20 0.48
ESR1 P03372 1/20 0.44
ESR2 Q92731 1/20 0.44
MAPK1 P28482 1/20 0.44
HIF1A Q16665 1/20 0.44

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
SCHEMBL17540916 0.91 HPGD (0.59) TDP1POLBALDH1A1TSHRSMN1; SMN2
SCHEMBL7217776 0.81 HPGD (0.62) TDP1POLBALDH1A1NPC1HPGD
SCHEMBL7662082 0.80 SMN1; SMN2 (0.71) POLBALDH1A1TSHRSMN1; SMN2L3MBTL1
SCHEMBL13685784 0.78 LMNA (0.51) TDP1POLBALDH1A1TSHRSMN1; SMN2
SCHEMBL416566 0.78 TDP1 (0.91) TDP1ALDH1A1TSHRSMN1; SMN2NPC1
SCHEMBL223441 0.78 TDP1 (1.00) TDP1ALDH1A1TSHRSMN1; SMN2LMNA
SCHEMBL137486 0.78 TDP1 (0.83) TDP1ALDH1A1TSHRSMN1; SMN2L3MBTL1
SCHEMBL839075 0.77 TDP1 (0.75) TDP1ALDH1A1SMN1; SMN2L3MBTL1NPC1
SCHEMBL17466182 0.76 TDP1 (0.96) TDP1ALDH1A1TSHRSMN1; SMN2NPC1
SCHEMBL2069111 0.76 TDP1 (0.96) TDP1ALDH1A1TSHRSMN1; SMN2NPC1

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
CN-109721615-A Inhibitors of influenza viruses replication and application thereof 广东东阳光药业有限公司 2019-05-07 CN disclosed