SCHEMBL19976571

SCHEMBL19976571

COc1cc(-c2cc(C(=O)NCCS(=O)(=O)O)nc(C(=O)NCCS(=O)(=O)O)c2)cc2c1N(CCCCCC(=O)O)/C(=C/C=C/C=C/C1=[N+](CCCS(=O)(=O)O)c3c(OC)cc(-c4cc(C(=O)NCCS(=O)(=O)O)nc(C(=O)NCCS(=O)(=O)O)c4)cc3C1(C)C)C2(C)C

nearest known ligand 0.36

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
PTPN1 P18031 1/20 0.36
FOLH1 Q04609 1/20 0.36
HRH2 P25021 6/20 0.36
HRH3 Q9Y5N1 3/20 0.36
CHRM1 P11229 3/20 0.36
CHRM3 P20309 3/20 0.36
ADORA1 P30542 2/20 0.36
ADORA3 P0DMS8 2/20 0.36
OPRK1 P41145 2/20 0.36
MLNR O43193 1/20 0.36
NR1I2 O75469 1/20 0.36
PGR P06401 1/20 0.36
ADRB1 P08588 1/20 0.36
DRD2 P14416 1/20 0.36
ADRA2B P18089 1/20 0.36
ADRA2C P18825 1/20 0.36
CNR1 P21554 1/20 0.36
DRD1 P21728 1/20 0.36
TBXA2R P21731 1/20 0.36
SLC6A2 P23975 1/20 0.36

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
SCHEMBL19062963 0.98 PTPN1 (0.38) PTPN1FOLH1HRH2HRH3CHRM1
SCHEMBL16252279 0.94 PTPN1 (0.35) PTPN1FOLH1HRH2HRH3CHRM1
SCHEMBL101648 0.88 PTPN1 (0.36) PTPN1FOLH1HRH2HRH3CHRM1
SCHEMBL101190 0.86 PTPN1 (0.38) PTPN1HRH2HRH3CHRM1CHRM3
SCHEMBL16252400 0.83 PTPN1 (0.52) PTPN1FOLH1HRH2HRH3CHRM1
SCHEMBL16784869 0.81 PTPN1 (0.55) PTPN1FOLH1HRH2HRH3CHRM1
SCHEMBL15500259 0.81 HRH2 (0.30) HRH2
SCHEMBL16252076 0.79 PTPN1 (0.48) PTPN1FOLH1HRH2HRH3CHRM1
SCHEMBL16561364 0.79
SCHEMBL17689344 0.79 PTPN1 (0.40) PTPN1FOLH1HRH2HRH3CHRM1

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-9920365-B2 Functionalized cyanine dyes (PEG) PACIFIC BIOSCIENCES OF CALIFORNIA, INC. (US) 2018-03-20 US disclosed