SCHEMBL46764

SCHEMBL46764

O=[N+]([O-])c1ccc(N2CCCCC2)cc1-c1cc(CNCc2cccc(C(F)(F)F)c2)ccn1

nearest known ligand 0.46

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
MET P08581 1/20 0.46
SERPINE1 P05121 6/20 0.46
MAPT P10636 7/20 0.45
CYP1A2 P05177 2/20 0.45
CYP2C9 P11712 2/20 0.45
CYP2C19 P33261 2/20 0.45
CYP3A4 P08684 1/20 0.45
NPSR1 Q6W5P4 1/20 0.45
ALDH1A1 P00352 4/20 0.42
HTT P42858 2/20 0.42
KDM4E B2RXH2 2/20 0.42
MEN1 O00255 2/20 0.42
KMT2A Q03164 2/20 0.42
NPC1 O15118 1/20 0.42
POLB P06746 1/20 0.42
HSP90AA1 P07900 1/20 0.42
CASP6 P55212 1/20 0.42
SMN1; SMN2 Q16637 1/20 0.42
TDP1 Q9NUW8 1/20 0.42
LMNA P02545 1/20 0.41

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
SCHEMBL40152 0.91 SERPINE1 (0.50) METSERPINE1MAPTCYP1A2CYP2C9
SCHEMBL39772 0.88 SERPINE1 (0.47) SERPINE1MAPTALDH1A1HTTKDM4E
SCHEMBL18040373 0.87 SERPINE1 (0.44) SERPINE1MAPTCYP1A2CYP2C9CYP2C19
SCHEMBL2720586 0.87 SERPINE1 (0.44) SERPINE1MAPTCYP1A2CYP2C9CYP2C19
SCHEMBL40086 0.87 SERPINE1 (0.47) SERPINE1MAPTCYP1A2CYP2C19CYP3A4
SCHEMBL40042 0.86 SERPINE1 (0.51) METSERPINE1MAPTCYP1A2CYP2C9
SCHEMBL19595872 0.84 ALKBH5 (0.42) METALDH1A1KDM4EPOLBALKBH5
SCHEMBL15420839 0.83 CYP19A1 (0.45) SERPINE1MAPTCYP1A2CYP2C9CYP2C19
SCHEMBL15420836 0.83 CYP19A1 (0.45) SERPINE1MAPTCYP1A2CYP2C9CYP2C19
SCHEMBL40161 0.83 SERPINE1 (0.41) METSERPINE1MAPTNPSR1ALDH1A1

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-2012006475-A1 COMPOUNDS AND METHODS FOR INHIBITING PHOSPHATE TRANSPORT ARDELYX, INC. (US) 2012-01-12 WO disclosed