SCHEMBL6806782

SCHEMBL6806782

C[C@H](NC(=O)OCc1cccc(-n2cnc3c(NCCCCNc4nc5ccccc5[nH]4)ncnc32)c1)C(=O)OC(C)(C)C

nearest known ligand 0.46

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ITGB3 P05106 13/20 0.46
ITGAV P06756 13/20 0.46
ITGA2B P08514 2/20 0.44
ITGB5 P18084 2/20 0.44
BCHE P06276 1/20 0.42
BRD4 O60885 1/20 0.36
HDAC1 Q13547 2/20 0.35
HDAC2 Q92769 2/20 0.35
JAK2 O60674 1/20 0.35
HDAC3 O15379 1/20 0.34
HDAC4 P56524 1/20 0.34
HDAC7 Q8WUI4 1/20 0.34
HDAC10 Q969S8 1/20 0.34
HDAC11 Q96DB2 1/20 0.34
HDAC8 Q9BY41 1/20 0.34
HDAC6 Q9UBN7 1/20 0.34
HDAC9 Q9UKV0 1/20 0.34
HDAC5 Q9UQL6 1/20 0.34
POLB P06746 1/20 0.34
L3MBTL1 Q9Y468 1/20 0.33

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
SCHEMBL4641327 0.82 ITGB3 (0.59) ITGB3ITGAVITGA2BITGB5BCHE
SCHEMBL6806785 0.80 ITGB3 (0.51) ITGB3ITGAVITGA2BITGB5BCHE
SCHEMBL6805087 0.76 ITGB3 (0.57) ITGB3ITGAVITGA2BITGB5HDAC1
SCHEMBL4641010 0.76 ITGB3 (0.68) ITGB3ITGAVITGA2BITGB5HDAC1
SCHEMBL6807303 0.72 JAK2 (0.36) JAK2POLB
SCHEMBL6810544 0.72 GPR119 (0.37) ITGB3ITGAVJAK2POLBL3MBTL1
SCHEMBL7394039 0.66 ITGB3 (0.42) ITGB3ITGAVITGA2BITGB5
SCHEMBL4640990 0.66 BCHE (0.87) BCHEBRD4
SCHEMBL7216502 0.65 ITGB3 (0.45) ITGB3ITGAVITGA2BITGB5
SCHEMBL17815676 0.64 CFTR (0.53) HDAC1HDAC2

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-6723727-B1 VITRONECTIN RECEPTOR ANTAGONISTS; INHIBITORS OF BONE RESORPTION; OSTEOPOROSIS HOECHST AKTIENGESELLSCHAFT (DE) 2004-04-20 US disclosed