SCHEMBL7836089

SCHEMBL7836089

COc1ccc([N+](=O)[O-])c(C)n1.[NaH]

nearest known ligand 0.56

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
TXNRD1 Q16881 18/20 0.56
S1PR4 O95977 2/20 0.52
MAPT P10636 2/20 0.52
S1PR1 P21453 2/20 0.52
MAPK1 P28482 2/20 0.52
NPSR1 Q6W5P4 2/20 0.52
RAB9A P51151 1/20 0.52
GFER P55789 1/20 0.52
PAX8 Q06710 1/20 0.52
JAK2 O60674 1/20 0.51
HSP90AA1 P07900 1/20 0.51
HTT P42858 1/20 0.51
GSR P00390 2/20 0.50

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
SCHEMBL1428159 0.98 TXNRD1 (0.58) TXNRD1S1PR4MAPTS1PR1MAPK1
SCHEMBL7836091 0.96 TXNRD1 (0.56) TXNRD1S1PR4MAPTS1PR1MAPK1
SCHEMBL7836090 0.96 TXNRD1 (0.56) TXNRD1S1PR4MAPTS1PR1MAPK1
SCHEMBL29391771 0.82 S1PR4 (0.58) TXNRD1S1PR4MAPTS1PR1MAPK1
SCHEMBL228399 0.82 S1PR4 (0.58) TXNRD1S1PR4MAPTS1PR1MAPK1
SCHEMBL17372594 0.81 TXNRD1 (0.48) TXNRD1S1PR4MAPTS1PR1MAPK1
SCHEMBL27175931 0.80 TXNRD1 (0.62) TXNRD1S1PR4MAPTS1PR1MAPK1
SCHEMBL10740434 0.80 TXNRD1 (0.58) TXNRD1S1PR4MAPTS1PR1MAPK1
SCHEMBL1848090 0.80 TXNRD1 (0.58) TXNRD1S1PR4MAPTS1PR1MAPK1
SCHEMBL29830024 0.80 TXNRD1 (0.58) TXNRD1S1PR4MAPTS1PR1MAPK1

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-1089993-A1 5-HT1F AGONISTS ELI LILLY AND COMPANY (US) 2001-04-11 EP disclosed
WO-2000000487-A1 5-HT1F AGONISTS ELI LILLY AND COMPANY (US) 2000-01-06 WO disclosed
WO-2000000490-A2 5-HT1F AGONISTS ELI LILLY AND COMPANY (US) 2000-01-06 WO disclosed