SCHEMBL6234734

SCHEMBL6234734

O=Cc1ccc(OCc2ccc(SC(F)(F)F)cc2)c([N+](=O)[O-])c1

nearest known ligand 0.48

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 4/20 0.48
LMNA P02545 3/20 0.48
CYP1A2 P05177 1/20 0.48
CYP2D6 P10635 1/20 0.48
CYP2C9 P11712 1/20 0.48
CYP2C19 P33261 1/20 0.48
PTPRZ1 P23471 1/20 0.46
MAPT P10636 5/20 0.42
HPGD P15428 2/20 0.42
CTSV O60911 2/20 0.42
CTSL P07711 2/20 0.42
SMN1; SMN2 Q16637 2/20 0.42
HTT P42858 1/20 0.42
TACR2 P21452 1/20 0.40
ALDH5A1 P51649 1/20 0.40
ABAT P80404 1/20 0.40
VCAM1 P19320 1/20 0.40
TTR P02766 1/20 0.40
PDCD1 Q15116 1/20 0.39
CD274 Q9NZQ7 1/20 0.39

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
SCHEMBL4319388 0.83 ALDH1A1 (0.54) ALDH1A1LMNACYP1A2CYP2D6CYP2C9
SCHEMBL6927965 0.81 ALDH1A1 (0.67) ALDH1A1LMNACYP1A2CYP2D6CYP2C9
SCHEMBL4643645 0.80 CTSV (0.57) ALDH1A1LMNACYP1A2CYP2D6CYP2C9
SCHEMBL6230803 0.80 ALDH1A1 (0.57) ALDH1A1LMNAPTPRZ1MAPTHPGD
SCHEMBL26654775 0.79 ALDH1A1 (0.61) ALDH1A1LMNACYP1A2CYP2D6CYP2C9
SCHEMBL1414587 0.76 ALDH1A1 (0.51) ALDH1A1LMNACYP1A2CYP2D6CYP2C9
SCHEMBL1508495 0.76 VCAM1 (0.57) ALDH1A1LMNACYP1A2CYP2D6CYP2C9
SCHEMBL6685855 0.75 PTPRZ1 (0.77) ALDH1A1LMNAPTPRZ1MAPTHPGD
SCHEMBL6688691 0.74 PDCD1 (0.44) ALDH1A1LMNAMAPTCTSVCTSL
SCHEMBL25244858 0.73 MAOA (0.52) ALDH1A1LMNACYP1A2CYP2D6CYP2C9

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-2005000309-A2 CHEMICAL COMPOUNDS IONIX PHARMACEUTICALS LIMITED (GB) 2005-01-06 WO disclosed