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SCHEMBL12820120

SCHEMBL12820120

CC1(C)CC(=O)n2c(c(-c3ccc(C(N)=O)c(N[C@H]4CC[C@H](OC(=O)CCNC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)CC4)c3)c3ccccc32)C1

nearest known ligand 0.40

Predicted protein targets (top 6)

geneUniProtsupporting neighboursconfidence
▸ HSP90AA1 P07900 6/20 0.40
▸ HSP90AB1 P08238 4/20 0.40
▸ PARP1 P09874 1/20 0.35
▸ CA1 P00915 2/20 0.34
▸ CA2 P00918 2/20 0.34
▸ PLK1 P53350 2/20 0.34

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
SCHEMBL12820056 0.91 HSP90AA1 (0.46) HSP90AA1HSP90AB1
SCHEMBL12820117 0.86 HSP90AA1 (0.46) HSP90AA1HSP90AB1
SCHEMBL12849569 0.86 HSP90AA1 (0.41) HSP90AA1HSP90AB1
SCHEMBL12850162 0.85 HSP90AA1 (0.42) HSP90AA1HSP90AB1
SCHEMBL12850152 0.83 HSP90AA1 (0.48) HSP90AA1HSP90AB1
SCHEMBL12820122 0.82 HSP90AA1 (0.47) HSP90AA1HSP90AB1
SCHEMBL12819717 0.82 HSP90AA1 (0.50) HSP90AA1HSP90AB1
SCHEMBL12819524 0.81 HSP90AA1 (0.42) HSP90AA1HSP90AB1
SCHEMBL12819856 0.80 HSP90AA1 (0.43) HSP90AA1HSP90AB1
SCHEMBL12819970 0.80 HSP90AA1 (0.49) HSP90AA1HSP90AB1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
WO-2012126084-A1 HSP-90 BINDING COMPOUNDS, COMPOSITIONS THEREOF, AND THEIR USE IΝ THE TREATMENT AND PREVENTION OF FUNGAL INFECTIONS PHARMASCIENCE INC. (CA) 2012-09-27 — — WO disclosed
WO-2011035417-A1 HSP-90 BINDING COMPOUNDS, COMPOSITIONS THEREOF, AND THEIR USE FN THE TREATMENT OF AUTOIMMUNE AND INFLAMMATORY DISEASES AEGERA THERAPEUTICS INC. (CA) 2011-03-31 — — WO disclosed