SCHEMBL2043795

SCHEMBL2043795

CCn1c(C(NC(=O)O)C(C)(C)C)nc2ccc(C)cc21

nearest known ligand 0.49

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ACSS2 Q9NR19 4/20 0.49
GAA P10253 1/20 0.47
S1PR1 P21453 7/20 0.44
MAPT P10636 2/20 0.40
KDM4E B2RXH2 1/20 0.40
MEN1 O00255 1/20 0.40
THRB P10828 1/20 0.40
HPGD P15428 1/20 0.40
RAB9A P51151 1/20 0.40
KMT2A Q03164 1/20 0.40
NPSR1 Q6W5P4 1/20 0.40
HTT P42858 1/20 0.39
HDAC3 O15379 1/20 0.39
HDAC4 P56524 1/20 0.39
HDAC1 Q13547 1/20 0.39
HDAC7 Q8WUI4 1/20 0.39
HDAC2 Q92769 1/20 0.39
HDAC10 Q969S8 1/20 0.39
HDAC11 Q96DB2 1/20 0.39
HDAC8 Q9BY41 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
SCHEMBL2041827 0.91 AAK1 (0.47) ACSS2GAAS1PR1RAB9A
SCHEMBL2041269 0.89 GAA (0.44) ACSS2GAAS1PR1MAPTNPSR1
SCHEMBL2038872 0.88 GAA (0.41) ACSS2GAAS1PR1MAPTNPSR1
SCHEMBL2039832 0.88 ACSS2 (0.49) ACSS2GAAS1PR1
SCHEMBL2042201 0.86 NPSR1 (0.55) GAAMAPTKDM4EHPGDRAB9A
SCHEMBL2042553 0.86 ACSS2 (0.51) ACSS2S1PR1
SCHEMBL2039680 0.82 AAK1 (0.46) ACSS2GAAS1PR1MAPTKDM4E
SCHEMBL2043182 0.82 HDAC1 (0.42) GAAS1PR1MAPTKDM4ERAB9A
SCHEMBL2040393 0.80 S1PR1 (0.47) GAAS1PR1KDM4EHPGDHTT
SCHEMBL2037490 0.77 TDP1 (0.45) GAAS1PR1MAPTKDM4EHPGD

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-2011079087-A1 ENAC BLOCKERS GLAXO GROUP LIMITED (GB) 2011-06-30 WO disclosed