SCHEMBL9905647

SCHEMBL9905647

O=[N+]([O-])c1ccc(N2CCCC2)cc1S(=O)(=O)C(F)(F)F

nearest known ligand 0.57

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
MAPT P10636 13/20 0.57
ALDH1A1 P00352 7/20 0.57
CYP1A2 P05177 3/20 0.57
CYP2C19 P33261 3/20 0.57
L3MBTL1 Q9Y468 2/20 0.57
LMNA P02545 4/20 0.56
MAPK1 P28482 4/20 0.56
SMN1; SMN2 Q16637 2/20 0.56
HTT P42858 1/20 0.56
HPGD P15428 2/20 0.55
CYP2C9 P11712 2/20 0.53
CYP3A4 P08684 1/20 0.53
KMT2A Q03164 2/20 0.53
MEN1 O00255 1/20 0.53
RECQL P46063 1/20 0.50
SIRT6 Q8N6T7 1/20 0.49
NPSR1 Q6W5P4 1/20 0.49
POLB P06746 1/20 0.48

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
SCHEMBL961124 0.77 SIRT6 (0.77) MAPTALDH1A1CYP1A2CYP2C19L3MBTL1
SCHEMBL30416098 0.77 HPGD (0.68) MAPTALDH1A1CYP1A2CYP2C19L3MBTL1
SCHEMBL28137192 0.76 SIRT6 (0.75) MAPTALDH1A1CYP1A2CYP2C19L3MBTL1
SCHEMBL12478451 0.76 SIRT6 (0.75) MAPTALDH1A1CYP1A2CYP2C19L3MBTL1
SCHEMBL25855470 0.75 HPGD (0.73) MAPTALDH1A1CYP1A2CYP2C19L3MBTL1
SCHEMBL12757010 0.74 TSHR (0.53) MAPTALDH1A1L3MBTL1LMNAMAPK1
SCHEMBL10651251 0.74 HPGD (0.68) MAPTALDH1A1CYP1A2CYP2C19L3MBTL1
SCHEMBL10651255 0.74 HPGD (0.68) MAPTALDH1A1CYP1A2CYP2C19L3MBTL1
SCHEMBL7030430 0.73 MAPT (0.52) MAPTALDH1A1CYP1A2CYP2C19L3MBTL1
SCHEMBL7033936 0.73 MAPT (0.52) MAPTALDH1A1CYP1A2CYP2C19L3MBTL1

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-2011072241-A9 4-OXO-1H-QUINOLINE-3-CARBOXAMIDES AS MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS VERTEX PHARMACEUTICALS INCORPORATED (US) 2012-06-14 WO disclosed