SCHEMBL9528523

SCHEMBL9528523

COc1c(C)cnc(C[S+]([O-])c2nc3cc(OCC(F)(F)F)ccc3[nH]2)c1C

nearest known ligand 0.46

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ATP4A P20648 10/20 0.46
ATP4B P51164 10/20 0.46
ATP1A1 P05023 6/20 0.46
ATP1B1 P05026 6/20 0.46
ATP1A3 P13637 6/20 0.46
ATP1B2 P14415 6/20 0.46
ATP1A2 P50993 6/20 0.46
ATP1B3 P54709 6/20 0.46
FXYD2 P54710 6/20 0.46
ATP1A4 Q13733 6/20 0.46
BRS3 P32247 2/20 0.42
SARM1 Q6SZW1 2/20 0.42
KMT2A Q03164 4/20 0.41
WDR5 P61964 3/20 0.41
CYP2C9 P11712 2/20 0.41
DDAH1 O94760 2/20 0.41
ENGASE Q8NFI3 2/20 0.41
KDM4E B2RXH2 1/20 0.41
ABCB11 O95342 1/20 0.41
ALDH1A1 P00352 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
SCHEMBL6884504 0.94 ATP4A (0.43) ATP4AATP4BATP1A1ATP1B1ATP1A3
SCHEMBL23988452 0.93 SARM1 (0.46) ATP4AATP4BATP1A1ATP1B1ATP1A3
SCHEMBL23988397 0.93 SARM1 (0.46) ATP4AATP4BATP1A1ATP1B1ATP1A3
SCHEMBL23988381 0.93 SARM1 (0.46) ATP4AATP4BATP1A1ATP1B1ATP1A3
SCHEMBL6458260 0.92 ATP4A (0.56) ATP4AATP4BATP1A1ATP1B1ATP1A3
SCHEMBL23988275 0.90 BRS3 (0.43) ATP4AATP4BATP1A1ATP1B1ATP1A3
SCHEMBL9527196 0.90 BRS3 (0.43) ATP4AATP4BATP1A1ATP1B1ATP1A3
SCHEMBL23988599 0.90 BRS3 (0.43) ATP4AATP4BATP1A1ATP1B1ATP1A3
Omeprazole SCHEMBL1191 0.90 BRS3 (0.52) ATP4AATP4BATP1A1ATP1B1ATP1A3
Omeprazole SCHEMBL82985 0.90 BRS3 (0.52) ATP4AATP4BATP1A1ATP1B1ATP1A3

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-0134400-B1 FLUOROALKOXYSUBSTITUTED PYRIDYLMETHYLTHIO-(OR SULFINYL-)BENZIMIDAZOLES HAVING A SECRETOLYTIC ACTIVITY Byk Gulden Lomberg Chemische Fabrik GmbH (DE) 1993-03-24 EP disclosed
US-4555518-A ANTIULCER AGENTS BYK GULDEN LOMBERG CHEMISCHE FABRIK GMBH (DE) 1985-11-26 US disclosed
EP-0134400-A2 Fluoroalkoxysubstituted pyridylmethylthio-(or sulfinyl-)benzimidazoles having a secretolytic activity Byk Gulden Lomberg Chemische Fabrik GmbH (DE) 1985-03-20 EP disclosed