SCHEMBL15775897

SCHEMBL15775897

O=c1[nH]c(-c2ccc(C(F)(F)F)cc2)cc2c([N+](=O)[O-])cccc12

nearest known ligand 0.65

Predicted protein targets (top 8)

geneUniProtsupporting neighboursconfidence
PARP1 P09874 8/20 0.65
TNKS O95271 8/20 0.65
ALDH1A1 P00352 1/20 0.45
HDAC11 Q96DB2 1/20 0.43
TNKS2 Q9H2K2 5/20 0.42
WNT3A P56704 1/20 0.42
PARP2 Q9UGN5 2/20 0.42
TDP1 Q9NUW8 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
SCHEMBL15776207 0.86 TNKS (0.60) PARP1TNKSALDH1A1TNKS2TDP1
SCHEMBL15775582 0.84 PARP1 (0.60) PARP1TNKSALDH1A1TNKS2TDP1
SCHEMBL15775461 0.83 PARP1 (0.63) PARP1TNKSALDH1A1TNKS2TDP1
SCHEMBL15775766 0.83 PARP1 (0.63) PARP1TNKSALDH1A1TNKS2TDP1
SCHEMBL15775421 0.80 TNKS (0.73) PARP1TNKSHDAC11TNKS2WNT3A
SCHEMBL15775317 0.80 PARP1 (0.65) PARP1TNKSALDH1A1TNKS2
SCHEMBL15775783 0.79 TNKS (0.71) PARP1TNKSTNKS2PARP2
SCHEMBL15775348 0.77 TNKS (0.68) PARP1TNKSHDAC11TNKS2WNT3A
SCHEMBL15775959 0.76 TNKS (0.76) PARP1TNKSHDAC11TNKS2WNT3A
SCHEMBL4763725 0.74 TNKS (0.64) PARP1TNKSALDH1A1HDAC11TNKS2

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-2014087165-A1 TANKYRASE INHIBITORS UNIVERSITY OF BATH (GB) 2014-06-12 WO disclosed