SCHEMBL20173602

SCHEMBL20173602

CN(C(=O)OC(C)(C)C)C1=C(/C=C/C2=[N+](CCCCS(=O)(=O)[O-])c3ccccc3C2(C)C)CC/C1=C\C=C1\N(CCCCS(=O)(=O)O)c2ccccc2C1(C)C

nearest known ligand 0.52

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
HTR1A P08908 1/20 0.52
FOLR1 P15328 6/20 0.50
HRH2 P25021 4/20 0.45
CHRM1 P11229 4/20 0.45
CHRM3 P20309 4/20 0.45
HRH3 Q9Y5N1 2/20 0.45
MLNR O43193 1/20 0.45
NR1I2 O75469 1/20 0.45
PGR P06401 1/20 0.45
ADRB1 P08588 1/20 0.45
ADORA3 P0DMS8 1/20 0.45
DRD2 P14416 1/20 0.45
ADRA2B P18089 1/20 0.45
ADRA2C P18825 1/20 0.45
CNR1 P21554 1/20 0.45
DRD1 P21728 1/20 0.45
TBXA2R P21731 1/20 0.45
SLC6A2 P23975 1/20 0.45
HTR2C P28335 1/20 0.45
BDKRB2 P30411 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
SCHEMBL13100870 0.97 HTR1A (0.48) HTR1AFOLR1HRH2CHRM1CHRM3
SCHEMBL13531857 0.95 HTR1A (0.47) HTR1AFOLR1HRH2CHRM1CHRM3
SCHEMBL13100866 0.95 HTR1A (0.47) HTR1AFOLR1HRH2CHRM1CHRM3
SCHEMBL15436366 0.94 HTR1A (0.46) HTR1AFOLR1HRH2CHRM1CHRM3
SCHEMBL25543417 0.92 HRH2 (0.56) HTR1AFOLR1HRH2CHRM1CHRM3
SCHEMBL276744 0.91 HTR1A (0.46) HTR1AFOLR1HRH2CHRM1CHRM3
SCHEMBL25543536 0.89 CHRM1 (0.52) HTR1AFOLR1HRH2CHRM1CHRM3
SCHEMBL25955455 0.89 HTR1A (0.47) HTR1AFOLR1HRH2CHRM1CHRM3
SCHEMBL4753255 0.88 HTR1A (0.48) HTR1AFOLR1HRH2CHRM1CHRM3
SCHEMBL14382352 0.88 PTPN1 (0.47) HTR1AFOLR1HRH2CHRM1CHRM3

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
US-20180215621-A1 COMPOSITION COMPRISING GRAPHITE OXIDE AND AN INFRARED ABSORBING COMPOUND AGFA NV (BE) 2018-08-02 US disclosed
US-20180207925-A1 A LITHOGRAPHIC PRINTING PLATE PRECURSOR COMPRISING GRAPHITE OXIDE AGFA NV (BE) 2018-07-26 US disclosed
US-20180147874-A1 LASER MARKABLE MATERIALS AND DOCUMENTS AGFA-GEVAERT (BE) 2018-05-31 US disclosed
US-20180141364-A1 LASER MARKABLE COMPOSITIONS, MATERIALS AND DOCUMENTS AGFA-GEVAERT (BE) 2018-05-24 US disclosed