SCHEMBL12065809

SCHEMBL12065809

CNS(=O)(=O)c1ccc(OC2CCC(C(F)(F)F)CC2)c([N+](=O)[O-])c1

nearest known ligand 0.47

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
VCAM1 P19320 1/20 0.47
LMNA P02545 2/20 0.45
MAPT P10636 2/20 0.45
ALDH3A1 P30838 4/20 0.43
ALDH1A1 P00352 4/20 0.41
EPAS1 Q99814 1/20 0.40
SCN9A Q15858 3/20 0.39
PTPN1 P18031 1/20 0.39
POLB P06746 1/20 0.39
JAK2 O60674 1/20 0.39
JAK1 P23458 1/20 0.39
TYK2 P29597 1/20 0.39
JAK3 P52333 1/20 0.39
SMN1; SMN2 Q16637 1/20 0.39
AGTR1 P30556 1/20 0.38
CA12 O43570 1/20 0.38
CA1 P00915 1/20 0.38
CA2 P00918 1/20 0.38
CA3 P07451 1/20 0.38
CA4 P22748 1/20 0.38

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
SCHEMBL9986571 0.86 VCAM1 (0.51) VCAM1LMNAMAPTALDH3A1ALDH1A1
SCHEMBL9980480 0.85 VCAM1 (0.52) VCAM1LMNAMAPTALDH3A1ALDH1A1
SCHEMBL12065554 0.83 SCN9A (0.41) LMNASCN9ACA1CA2L3MBTL1
SCHEMBL12067872 0.77 VCAM1 (0.57) VCAM1LMNAMAPTALDH3A1ALDH1A1
SCHEMBL12067909 0.76 MAPT (0.70) VCAM1LMNAMAPTALDH1A1SMN1; SMN2
SCHEMBL31009412 0.74 TUBB4A (0.42) LMNAMAPTALDH1A1PTPN1POLB
SCHEMBL31009396 0.74 TUBB4A (0.42) LMNAMAPTALDH1A1PTPN1POLB
SCHEMBL29149508 0.74 TUBB4A (0.42) LMNAMAPTALDH1A1PTPN1POLB
SCHEMBL6001772 0.74 PTPN1 (0.58) LMNAMAPTALDH3A1ALDH1A1EPAS1
SCHEMBL2278928 0.74 VCAM1 (0.53) VCAM1LMNAMAPTALDH3A1ALDH1A1

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
WO-2011149827-A1 COMPOUNDS AND METHODS GLAXOSMITHKLINE LLC (US) 2011-12-01 WO disclosed