SCHEMBL10713745

SCHEMBL10713745

CN(C)c1ccccc1C[S+]([O-])c1nc2cc(OCC(F)(F)F)ccc2[nH]1

nearest known ligand 0.40

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
RUNX1 Q01196 1/20 0.35
ATP4A P20648 4/20 0.34
ATP4B P51164 4/20 0.34
TRPV1 Q8NER1 1/20 0.32
GPR3 P46089 1/20 0.31
ATP1A1 P05023 2/20 0.31
ATP1B1 P05026 2/20 0.31
ATP1A3 P13637 2/20 0.31
ATP1B2 P14415 2/20 0.31
ATP1A2 P50993 2/20 0.31
ATP1B3 P54709 2/20 0.31
FXYD2 P54710 2/20 0.31
ATP1A4 Q13733 2/20 0.31
CYP2C9 P11712 2/20 0.31
CYP2C19 P33261 2/20 0.31
CYP17A1 P05093 1/20 0.31
CACNA1B Q00975 1/20 0.31
KDM4C Q9H3R0 1/20 0.30
POLB P06746 1/20 0.30
SMN1; SMN2 Q16637 1/20 0.30

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
SCHEMBL6480755 0.86 PRMT5 (0.38) ATP4AATP4BCYP2C9CYP2C19POLB
SCHEMBL10713702 0.86 RUNX1 (0.36) RUNX1ATP4AATP4BTRPV1ATP1A1
SCHEMBL9675801 0.85 ATP4A (0.37) ATP4AATP4BCYP3A4CYP2D6
SCHEMBL10712467 0.84 ATP4A (0.35) RUNX1ATP4AATP4BCYP2C9CYP2C19
SCHEMBL6476381 0.84 SLC6A2 (0.35) ATP4AATP4BKDM4C
SCHEMBL9396516 0.80 ATP4A (0.40) ATP4AATP4BCYP2C9CYP2C19SMN1; SMN2
SCHEMBL9677027 0.80 KDM4E (0.39) ATP4AATP4BPOLBSMN1; SMN2NPC1
SCHEMBL9395786 0.79 ATP4A (0.39) ATP4AATP4BSMN1; SMN2NPC1RAB9A
SCHEMBL6482665 0.79 ATP4A (0.39) ATP4AATP4B
SCHEMBL9395890 0.79 ATP4A (0.39) ATP4AATP4BSMN1; SMN2NPC1CYP3A4

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-0232399-A1 NEW AMINES, PROCESS FOR THEIR MANUFACTURE, THEIR USE AND MEDICINES CONTAINING THEM Byk Gulden Lomberg Chemische Fabrik GmbH (DE) 1987-08-19 EP disclosed
WO-1987001114-A2 NEW AMINES, PROCESS FOR THEIR MANUFACTURE, THEIR USE AND MEDICINES CONTAINING THEM BYK GULDEN LOMBERG CHEMISCHE FABRIK GMBH (DE) 1987-02-26 WO disclosed