SCHEMBL6955134

SCHEMBL6955134

CC1=C(C(=O)OCC2CCCO2)C(c2cccc([N+](=O)[O-])c2)C(C(=O)OCC2CCCO2)=C(C)N1

nearest known ligand 0.73

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
POLB P06746 2/20 0.68
CACNA1F O60840 9/20 0.68
CACNA1D Q01668 9/20 0.68
CACNA1S Q13698 9/20 0.68
CACNA1C Q13936 9/20 0.68
ADORA3 P0DMS8 1/20 0.68
KMT2A Q03164 4/20 0.67
CYP1A2 P05177 4/20 0.63
CYP3A4 P08684 4/20 0.63
CYP2C9 P11712 4/20 0.63
CYP2C19 P33261 4/20 0.63
HIF1A Q16665 3/20 0.63
MEN1 O00255 3/20 0.63
MAPT P10636 2/20 0.63
LMNA P02545 2/20 0.63
CYP2D6 P10635 2/20 0.63
TSHR P16473 2/20 0.63
NFKB1 P19838 2/20 0.63
THPO P40225 2/20 0.63
MAPK1 P28482 1/20 0.63

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
SCHEMBL7132512 0.96 POLB (0.75) POLBCACNA1FCACNA1DCACNA1SCACNA1C
SCHEMBL7416441 0.96 POLB (0.64) POLBCACNA1FCACNA1DCACNA1SCACNA1C
SCHEMBL10668372 0.88 POLB (0.55) POLBCACNA1FCACNA1DCACNA1SCACNA1C
SCHEMBL10666490 0.88 CACNA1F (0.57) POLBCACNA1FCACNA1DCACNA1SCACNA1C
SCHEMBL10670264 0.86 KMT2A (0.76) POLBCACNA1FCACNA1DCACNA1SCACNA1C
SCHEMBL10900830 0.86 MEN1 (0.76) POLBCACNA1FCACNA1DCACNA1SCACNA1C
SCHEMBL10364949 0.85 KMT2A (0.65) POLBADORA3KMT2AMEN1MAPT
SCHEMBL6954075 0.84 POLB (0.93) POLBKMT2AMEN1LMNATSHR
SCHEMBL10391513 0.84 CACNA1F (0.67) POLBCACNA1FCACNA1DCACNA1SCACNA1C
SCHEMBL10599225 0.84 POLB (0.57) POLBCACNA1FCACNA1DCACNA1SCACNA1C

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1023267-B1 PYRIDYL COMPOUNDS AND PHARMACEUTICAL COMPOSITIONS CONTAINING THEM CERMOL SA (CH) 2003-09-17 EP disclosed
US-6482841-B1 Pyridyl compounds and pharmaceutical compositions containing them CERMOL S.A. (CH) 2002-11-19 US disclosed
EP-1023267-A1 PYRIDYL COMPOUNDS AND PHARMACEUTICAL COMPOSITIONS CONTAINING THEM CERMOL S.A. (CH) 2000-08-02 EP disclosed
WO-1999019302-A1 PYRIDYL COMPOUNDS AND PHARMACEUTICAL COMPOSITIONS CONTAINING THEM CERMOL S.A. (CH) 1999-04-22 WO disclosed