SCHEMBL4536839

SCHEMBL4536839

O=C(NCCC1CCCN1S(=O)(=O)c1ccc(C(F)(F)F)cc1)[C]1CCCCCCC1.[CH2].[CH2]

nearest known ligand 0.56

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
BRD4 O60885 5/20 0.56
BRD2 P25440 4/20 0.56
BRD3 Q15059 3/20 0.54
BRDT Q58F21 3/20 0.54
RAB9A P51151 2/20 0.47
PAX8 Q06710 1/20 0.47
NPC1 O15118 2/20 0.45
HCRTR1 O43613 1/20 0.43
HCRTR2 O43614 1/20 0.43
TGM2 P21980 1/20 0.43
EPHX2 P34913 1/20 0.42
NCOA1 Q15788 1/20 0.42
NCOA3 Q9Y6Q9 1/20 0.42
CHRM4 P08173 1/20 0.42
HTR7 P34969 1/20 0.42

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
SCHEMBL4537513 0.89 RAB9A (0.58) RAB9APAX8NPC1NCOA1NCOA3
SCHEMBL4537553 0.87 PAX8 (0.58) RAB9APAX8NPC1HTR7
SCHEMBL4537480 0.87 NCOA1 (0.54) RAB9APAX8NPC1NCOA1NCOA3
SCHEMBL4536836 0.83 BRD4 (0.55) BRD4BRD2BRD3BRDTRAB9A
SCHEMBL4535468 0.80 HTR7 (0.59) RAB9ANPC1NCOA1NCOA3HTR7
SCHEMBL4542142 0.80 HTR7 (0.46) RAB9APAX8NPC1HCRTR1HCRTR2
SCHEMBL4535343 0.79 HTR7 (0.50) RAB9AHTR7
SCHEMBL4531594 0.77 TDP1 (0.42) RAB9APAX8NPC1HTR7
SCHEMBL4541156 0.76 RAB9A (0.58) RAB9APAX8
SCHEMBL4542334 0.76 PSEN1 (0.53) RAB9APAX8

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-2009070497-A1 SEH AND 11 β-HSD1 INHIBITORS AND THEIR USE SMITHKLINE BEECHAM CORPORATION (US) 2009-06-04 WO disclosed