SCHEMBL5983483

SCHEMBL5983483

O=[N+]([O-])c1ccc(CCOP(=O)(OCCc2ccc([N+](=O)[O-])cc2)OCCc2ccc([N+](=O)[O-])cc2)cc1

nearest known ligand 0.56

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
AKR1C3 P42330 1/20 0.56
TSHR P16473 1/20 0.55
KCNH2 Q12809 6/20 0.49
CA1 P00915 1/20 0.49
CA2 P00918 1/20 0.49
BCHE P06276 1/20 0.49
ACHE P22303 1/20 0.49
IDO1 P14902 2/20 0.49
KCNJ1 P48048 2/20 0.49
LOXL2 Q9Y4K0 1/20 0.48
HRH3 Q9Y5N1 1/20 0.46
CYP1A2 P05177 1/20 0.45
CYP2C19 P33261 1/20 0.45

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
SCHEMBL4989634 0.90 AKR1C3 (0.50) AKR1C3TSHRKCNH2CA1CA2
SCHEMBL735219 0.86 AKR1C3 (0.61) AKR1C3TSHRKCNH2CA1CA2
SCHEMBL4989626 0.86 AKR1C3 (0.53) AKR1C3TSHRKCNH2CA1CA2
SCHEMBL14029262 0.85 ACHE (0.50) AKR1C3TSHRKCNH2CA1CA2
SCHEMBL27339909 0.83 AKR1C3 (0.58) AKR1C3TSHRKCNH2CA1CA2
SCHEMBL5983768 0.81 AKR1C3 (0.74) AKR1C3TSHRCA1CA2BCHE
SCHEMBL4985770 0.81 TSHR (0.58) AKR1C3TSHRKCNH2ACHEIDO1
SCHEMBL14204632 0.81 ACHE (0.53) AKR1C3TSHRKCNH2CA1CA2
SCHEMBL3656180 0.81 TSHR (0.62) AKR1C3TSHRKCNH2IDO1KCNJ1
SCHEMBL14047521 0.81 AKR1C3 (0.45) AKR1C3TSHRKCNH2CA1CA2

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-9201067-B2 Size-controlled macromolecule POSCO (KR) 2015-12-01 US disclosed
EP-1664341-B1 SIZE-CONTROLLED MACROMOLECULE POSCO (KR) 2013-01-30 EP disclosed
EP-1664341-A2 SIZE-CONTROLLED MACROMOLECULE Posco (KR) 2006-06-07 EP disclosed
WO-2005026191-A2 SIZE-CONTROLLED MACROMOLECULE POSCO (KR) 2005-03-24 WO disclosed
US-20050037413-A1 functionalized substrates bound to layers of dendrimers and to target-specific ligands, used in combinatorial chemistry, protein, nucleic acid or nucleic acid/peptide hybridization detection; medical diagnosis POSCO (KR) 2005-02-17 US disclosed
US-5039796-A Process for 5'-phosphorylation of nucleic acids HOECHST AKTIENGESELLSCHAFT (DE) 1991-08-13 US disclosed