SCHEMBL808240

SCHEMBL808240

C=C(/N=C(N)\N=C(/N)c1noc(-c2ccc(COCC(F)(F)F)cc2)n1)N(C)c1ccccc1

nearest known ligand 0.35

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
HDAC6 Q9UBN7 4/20 0.35
HDAC4 P56524 3/20 0.35
HDAC8 Q9BY41 1/20 0.35
S1PR1 P21453 7/20 0.33
SMPD1 P17405 1/20 0.32
ALDH1A1 P00352 2/20 0.31
PPARG P37231 1/20 0.31
PPARD Q03181 1/20 0.31
PPARA Q07869 1/20 0.31
HDAC1 Q13547 2/20 0.30
HDAC3 O15379 1/20 0.30
HDAC7 Q8WUI4 1/20 0.30
HDAC2 Q92769 1/20 0.30
HDAC5 Q9UQL6 1/20 0.30

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
SCHEMBL808247 0.89 STAT3 (0.30)
SCHEMBL808333 0.81 NPC1 (0.37) HDAC6HDAC4HDAC8ALDH1A1HDAC1
SCHEMBL10287196 0.81 HDAC4 (0.37) HDAC6HDAC4HDAC8S1PR1ALDH1A1
SCHEMBL808161 0.81 HDAC4 (0.32) HDAC6HDAC4HDAC8
SCHEMBL808235 0.80 HDAC6 (0.34) HDAC6HDAC4HDAC8HDAC1
SCHEMBL807993 0.78 GRM5 (0.39) HDAC6HDAC4HDAC8S1PR1PPARG
SCHEMBL10287153 0.77 HDAC6 (0.33) HDAC6HDAC8HDAC1HDAC5
SCHEMBL807785 0.76 HDAC4 (0.30) HDAC6HDAC4HDAC8
SCHEMBL10286912 0.76 GABRA1 (0.36) HDAC6HDAC4HDAC8HDAC1
SCHEMBL808042 0.76 LIPE (0.35) HDAC6HDAC4HDAC8S1PR1

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-2012035023-A1 TRIAZINE-OXADIAZOLES NOVARTIS AG (CH) 2012-03-22 WO disclosed