SCHEMBL1866518

SCHEMBL1866518

NS(=O)(=O)c1ccc(N(CC(F)F)C2CCNCC2)c([N+](=O)[O-])c1

nearest known ligand 0.43

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CA2 P00918 5/20 0.43
CA12 O43570 3/20 0.43
CA1 P00915 3/20 0.43
CA9 Q16790 3/20 0.43
VCAM1 P19320 1/20 0.40
SLC6A2 P23975 1/20 0.39
SLC6A4 P31645 1/20 0.39
SLC6A3 Q01959 1/20 0.39
MAPT P10636 7/20 0.37
ALDH1A1 P00352 2/20 0.37
GAA P10253 4/20 0.37
HTT P42858 3/20 0.37
SMN1; SMN2 Q16637 2/20 0.37
TDP1 Q9NUW8 3/20 0.36
NPSR1 Q6W5P4 2/20 0.36
LMNA P02545 1/20 0.36
XBP1 P17861 1/20 0.36
MAPK1 P28482 1/20 0.36
RECQL P46063 1/20 0.36
L3MBTL1 Q9Y468 1/20 0.36

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
SCHEMBL1700229 0.94 CA2 (0.41) CA2CA12CA1CA9VCAM1
SCHEMBL1700230 0.94 CA2 (0.41) CA2CA12CA1CA9VCAM1
SCHEMBL1700302 0.94 CA2 (0.41) CA2CA12CA1CA9VCAM1
Hydrochloric Acid SCHEMBL1700131 0.90 WNK1 (0.40) CA2CA12CA1CA9MAPT
SCHEMBL1960063 0.86 CA2 (0.44) CA2CA12CA1CA9VCAM1
SCHEMBL1956646 0.86 CA2 (0.46) CA2CA12CA1CA9VCAM1
SCHEMBL1700227 0.85 CA2 (0.43) CA2CA12CA1CA9VCAM1
SCHEMBL1959371 0.85 CA2 (0.45) CA2CA12CA1CA9VCAM1
SCHEMBL1958846 0.84 CA2 (0.42) CA2CA12CA1CA9VCAM1
SCHEMBL28092192 0.84 TDP1 (0.49) CA2CA12CA1CA9VCAM1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2632436-A1 SOLID DISPERSIONS CONTAINING AN APOPTOSIS-INDUCING AGENT Abbvie Inc. (US) 2013-09-04 EP disclosed
EP-2613769-A1 MELT-EXTRUDED SOLID DISPERSIONS CONTAINING AN APOPTOSIS-INDUCING AGENT Abbvie Inc. (US) 2013-07-17 EP disclosed
WO-2012121758-A1 MELT-EXTRUDED SOLID DISPERSIONS CONTAINING AN APOPTOSIS-INDUCING AGENT ABBVIE INC. (US) 2012-09-13 WO disclosed
WO-2012058392-A1 SOLID DISPERSIONS CONTAINING AN APOPTOSIS-INDUCING AGENT ABBOTT LABORATORIES (US) 2012-05-03 WO disclosed
WO-2010138588-A9 APOPTOSIS-INDUCING AGENTS FOR THE TREATMENT OF CANCER AND IMMUNE AND AUTOIMMUNE DISEASES ABBOTT LABORATORIES (US) 2011-05-05 WO disclosed