SCHEMBL18112561

SCHEMBL18112561

O=C([O-])CN(CC(=O)[O-])Cc1cccc(-c2cc(-c3ccccc3)cc(-c3cccc(CN(CC(=O)[O-])CC(=O)[O-])n3)n2)n1.O=C([O-])CN(CC(=O)[O-])Cc1cccc(-c2cc(-c3ccccc3)cc(-c3cccc(CN(CC(=O)[O-])CC(=O)[O-])n3)n2)n1.O=C([O-])CN(CC(=O)[O-])Cc1cccc(-c2cc(-c3ccccc3)cc(-c3cccc(CN(CC(=O)[O-])CC(=O)[O-])n3)n2)n1.[Eu+3].[Eu+3].[Eu+3].[Eu+3]

nearest known ligand 0.36

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CYP19A1 P11511 1/20 0.36
ADORA3 P0DMS8 1/20 0.35
ADORA2B P29275 1/20 0.35
ADORA1 P30542 1/20 0.35
LTB4R Q15722 5/20 0.34
MEN1 O00255 1/20 0.34
RAB9A P51151 1/20 0.34
KMT2A Q03164 1/20 0.34
MCL1 Q07820 2/20 0.34
ERCC5 P28715 1/20 0.34
FEN1 P39748 1/20 0.34
KDM4E B2RXH2 1/20 0.34
ALDH1A1 P00352 1/20 0.34
MAPT P10636 1/20 0.34
AGTR1 P30556 1/20 0.34
TRPV3 Q8NET8 1/20 0.34
MEP1B Q16820 1/20 0.34
GAA P10253 1/20 0.33
AOC3 Q16853 1/20 0.33
CTRC Q99895 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
SCHEMBL18112512 0.97 CYP19A1 (0.35) CYP19A1ADORA3ADORA2BADORA1LTB4R
SCHEMBL1784625 0.89 LTB4R (0.35) LTB4RMEN1RAB9AKMT2AALDH1A1
SCHEMBL13997749 0.87 LTB4R (0.39) CYP19A1ADORA3ADORA2BADORA1LTB4R
SCHEMBL1786817 0.83 CNR1 (0.34)
SCHEMBL8755137 0.83 LTB4R (0.39) CYP19A1ADORA3ADORA2BADORA1LTB4R
SCHEMBL1782379 0.82 ALDH1A1 (0.33) MEN1RAB9AKMT2AKDM4EALDH1A1
SCHEMBL7199262 0.81 TXN (0.39) MEN1KMT2AKDM4EALDH1A1MAPT
SCHEMBL9594479 0.80 MCL1 (0.37) LTB4RMEN1RAB9AKMT2AMCL1
SCHEMBL13997750 0.79 LTB4R (0.41) LTB4RMEN1KMT2AKDM4EALDH1A1
SCHEMBL9594349 0.79 LTB4R (0.41) LTB4RMEN1KMT2AKDM4EALDH1A1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-10914679-B2 Method for determining a scale inhibitor concentration in a sample KEMIRA OYJ (FI) 2021-02-09 US disclosed
EP-3273227-B1 METHOD FOR ANALYSING A SAMPLE COMPRISING AT LEAST A FIRST AND A SECOND SCALE INHIBITOR KEMIRA OYJ (FI) 2019-10-16 EP disclosed
US-10241047-B2 Method for analysing a sample comprising at least a first and a second scale inhibitor KEMIRA OYJ (FI) 2019-03-26 US disclosed
US-20180284022-A1 Method for determining a scale inhibitor concentration in a sample KEMIRA OYJ (FI) 2018-10-04 US disclosed
US-9958389-B2 Method for determining a scale inhibitor concentration in a sample KEMIRA OYJ (FI) 2018-05-01 US disclosed
EP-3273227-A1 METHOD FOR ANALYSING A SAMPLE COMPRISING AT LEAST A FIRST AND A SECOND SCALE INHIBITOR Kemira Oyj (FI) 2018-01-24 EP disclosed
US-20180017494-A1 Method for analysing a sample comprising at least a first and a second scale inhibitor KEMIRA OYJ (FI) 2018-01-18 US disclosed
EP-3071950-B1 METHOD FOR ANALYSING A SAMPLE COMPRISING AT LEAST A FIRST AND A SECOND SCALE INHIBITOR KEMIRA OYJ (FI) 2017-09-06 EP disclosed
US-20160290923-A1 Method for determining a scale inhibitor concentration in a sample KEMIRA OYJ (FI) 2016-10-06 US disclosed