SCHEMBL5879746

SCHEMBL5879746

O=C(O)CC1c2ccccc2C(=O)N(CCCCc2ccc([N+](=O)[O-])cc2)c2ccccc21

nearest known ligand 0.65

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ITGB3 P05106 13/20 0.65
ITGAV P06756 13/20 0.65
CDC25A P30304 1/20 0.47
CREBBP Q92793 1/20 0.44
KAT2A Q92830 1/20 0.44
KAT2B Q92831 1/20 0.44
TDP1 Q9NUW8 1/20 0.43
L3MBTL1 Q9Y468 1/20 0.43
HDAC3 O15379 1/20 0.42
HDAC4 P56524 1/20 0.42
HDAC1 Q13547 1/20 0.42
HDAC7 Q8WUI4 1/20 0.42
HDAC2 Q92769 1/20 0.42
HDAC10 Q969S8 1/20 0.42
HDAC11 Q96DB2 1/20 0.42
HDAC8 Q9BY41 1/20 0.42
HDAC6 Q9UBN7 1/20 0.42
HDAC9 Q9UKV0 1/20 0.42
HDAC5 Q9UQL6 1/20 0.42
SIGMAR1 Q99720 1/20 0.42

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
SCHEMBL5879666 0.79 ITGB3 (1.00) ITGB3ITGAVCDC25A
SCHEMBL17260671 0.77 TDP1 (0.66) TDP1L3MBTL1SIGMAR1
SCHEMBL5879684 0.73 ITGB3 (0.73) ITGB3ITGAVCDC25A
SCHEMBL5879575 0.71 ITGB3 (0.51) ITGB3ITGAVCDC25A
SCHEMBL29531485 0.69 CA1 (0.62) TDP1L3MBTL1SIGMAR1
SCHEMBL17550101 0.69 CA1 (0.62) TDP1L3MBTL1SIGMAR1
SCHEMBL5879576 0.66 ITGB3 (0.54) ITGB3ITGAVCDC25A
SCHEMBL1163856 0.65 SIGMAR1 (0.65) SIGMAR1
SCHEMBL1163877 0.65 SIGMAR1 (0.65) SIGMAR1
SCHEMBL5879512 0.65 ITGB3 (0.44) ITGB3ITGAVCDC25AHDAC3HDAC4

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
US-7105508-B1 Integrin receptors antagonists ABBOTT GMBH & CO. KG (DE) 2006-09-12 US disclosed