SCHEMBL579452

SCHEMBL579452

O=C1OC(=O)c2c3ccccc3cc3ccc([N+](=O)[O-])c1c23

nearest known ligand 0.50

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CYP3A4 P08684 1/20 0.50
TSHR P16473 2/20 0.49
TDP1 Q9NUW8 2/20 0.49
CASP6 P55212 2/20 0.44
HPRT1 P00492 1/20 0.44
ALDH1A1 P00352 3/20 0.42
HNF4A P41235 3/20 0.41
CES1 P23141 1/20 0.41
CDK2 P24941 1/20 0.38
CTSB P07858 1/20 0.37
MEN1 O00255 4/20 0.37
KMT2A Q03164 4/20 0.37
MAPT P10636 3/20 0.37
RAB9A P51151 2/20 0.37
HTT P42858 2/20 0.37
KDM4E B2RXH2 1/20 0.37
NPC1 O15118 1/20 0.37
TP53 P04637 1/20 0.37
GAA P10253 1/20 0.37
HPGD P15428 1/20 0.37

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
SCHEMBL3855976 0.80 CASP6 (0.54) CYP3A4TSHRTDP1CASP6HPRT1
SCHEMBL4959291 0.75 CYP3A4 (0.54) CYP3A4TSHRTDP1CASP6HPRT1
SCHEMBL1892649 0.75 TYMS (0.55) CASP6ALDH1A1MEN1KMT2AMAPT
SCHEMBL8653951 0.74 S100A4 (0.52) CYP3A4TSHRTDP1CASP6ALDH1A1
SCHEMBL19660346 0.73 HPRT1 (0.61) CYP3A4TSHRTDP1CASP6HPRT1
SCHEMBL12014664 0.73 CYP1A2 (0.61) CYP3A4TSHRTDP1CASP6HPRT1
SCHEMBL24326903 0.72 ALDH1A1 (0.51) CYP3A4TSHRTDP1CASP6HPRT1
SCHEMBL8550500 0.72 ALDH1A1 (0.47) TSHRTDP1ALDH1A1CES1MEN1
SCHEMBL580216 0.72 CES1 (0.65) TSHRTDP1ALDH1A1CES1HPGD
SCHEMBL9621304 0.72 CYP3A4 (0.59) CYP3A4TSHRTDP1CASP6HPRT1

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
EP-3053914-A1 FLUOROPHORE AND FLUORESCENT SENSOR COMPOUND CONTAINING SAME LIGHTSHIP MEDICAL LIMITED (GB) 2016-08-10 EP disclosed
US-20160033521-A1 FLUOROPHORE AND FLUORESCENT SENSOR COMPOUND CONTAINING SAME LIGHTSHIP MEDICAL LIMITED (GB) 2016-02-04 US disclosed
US-9115063-B2 Fluorophore and fluorescent sensor compound containing same LIGHTSHIP MEDICAL LIMITED (GB) 2015-08-25 US disclosed
US-20120156793-A1 FLUOROPHORE AND FLUORESCENT SENSOR COMPOUND CONTAINING SAME LIGHTSHIP MEDICAL LIMITED (GB) 2012-06-21 US disclosed
EP-2417102-A2 FLUOROPHORE AND FLUORESCENT SENSOR COMPOUND CONTAINING SAME Glysure Ltd (GB) 2012-02-15 EP disclosed
WO-2010116142-A2 FLUOROPHORE AND FLUORESCENT SENSOR COMPOUND CONTAINING SAME GLYSURE LTD (GB) 2010-10-14 WO disclosed

Patent text — is the patent's own abstract consistent with the prediction?

For each of this compound's patents that has machine-readable text (2 of them — usually the abstract, not the full specification), we ask MedCPT which protein the text reads most about, and where the chemistry-predicted target lands among 4885 human targets. A high rank means the patent's own wording is consistent with the prediction — a weak, independent signal, not proof of activity.

PatentTitleText reads most aboutPredicted target · text-rank
US-20160033521-A1 FLUOROPHORE AND FLUORESCENT SENSOR COMPOUND CONTAINING SAME QRFPR, TRPA1, GPR52 CYP3A4 692/4885TSHR 502/4885TDP1 4079/4885
US-20120156793-A1 FLUOROPHORE AND FLUORESCENT SENSOR COMPOUND CONTAINING SAME QRFPR, TRPA1, GPR52 CYP3A4 649/4885TSHR 500/4885TDP1 4041/4885

“Text reads most about” is the patent abstract's nearest protein in MedCPT space (background-debiased). Only ~1.4% of patents have machine-readable text, so most compounds won't have this panel.