SCHEMBL12933307

SCHEMBL12933307

COc1cc(NCc2ccc(/C=C/C(=O)Nc3cccc(N)c3N)cc2[N+](=O)[O-])cc(OC)c1OC

nearest known ligand 0.62

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ HDAC1 Q13547 12/20 0.62
▸ HDAC4 P56524 3/20 0.49
▸ HDAC3 O15379 1/20 0.49
▸ TUBB4A P04350 1/20 0.49
▸ TUBB P07437 1/20 0.49
▸ TUBA3C P0DPH7 1/20 0.49
▸ TUBA1B P68363 1/20 0.49
▸ TUBA4A P68366 1/20 0.49
▸ TUBB4B P68371 1/20 0.49
▸ TUBB3 Q13509 1/20 0.49
▸ TUBB2A Q13885 1/20 0.49
▸ TUBB8 Q3ZCM7 1/20 0.49
▸ TUBA3E Q6PEY2 1/20 0.49
▸ TUBA1A Q71U36 1/20 0.49
▸ HDAC7 Q8WUI4 1/20 0.49
▸ HDAC2 Q92769 1/20 0.49
▸ HDAC10 Q969S8 1/20 0.49
▸ HDAC11 Q96DB2 1/20 0.49
▸ TUBA1C Q9BQE3 1/20 0.49
▸ TUBB6 Q9BUF5 1/20 0.49

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
SCHEMBL1063533 0.93 HDAC1 (0.72) HDAC1HDAC4HDAC3TUBB4ATUBB
SCHEMBL12934288 0.93 HDAC1 (0.72) HDAC1HDAC4HDAC3TUBB4ATUBB
SCHEMBL1063532 0.93 HDAC1 (0.72) HDAC1HDAC4HDAC3TUBB4ATUBB
SCHEMBL8347895 0.90 HDAC1 (0.68) HDAC1HDAC4HDAC3TUBB4ATUBB
SCHEMBL1061002 0.84 HDAC1 (0.86) HDAC1HDAC4HDAC3TUBB4ATUBB
SCHEMBL8349378 0.84 HDAC1 (0.86) HDAC1HDAC4HDAC3TUBB4ATUBB
SCHEMBL1060997 0.84 HDAC1 (0.86) HDAC1HDAC4HDAC3TUBB4ATUBB
SCHEMBL8349687 0.83 HDAC1 (0.79) HDAC1HDAC4HDAC3TUBB4ATUBB
SCHEMBL1063554 0.83 HDAC1 (0.79) HDAC1HDAC4HDAC3TUBB4ATUBB
SCHEMBL1063052 0.83 HDAC1 (0.79) HDAC1HDAC4HDAC3TUBB4ATUBB

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 6 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7868204-B2 Inhibitors of histone deacetylase METHYLGENE INC. (CA) 2011-01-11 — — US disclosed
US-7868204-B2 Inhibitors of histone deacetylase METHYLGENE INC. (CA) 2011-01-11 — — US disclosed
US-7838520-B2 Inhibitors of histone deacetylase METHYLGENE, INC. (CA) 2010-11-23 — — US disclosed
US-7838520-B2 Inhibitors of histone deacetylase METHYLGENE, INC. (CA) 2010-11-23 — — US disclosed
US-7595343-B2 Inhibitors of histone deacetylase METHYLGENE, INC. (CA) 2009-09-29 — — US disclosed
US-7595343-B2 Inhibitors of histone deacetylase METHYLGENE, INC. (CA) 2009-09-29 — — US disclosed
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