SCHEMBL2993068

SCHEMBL2993068

O=C1CC=Nc2cc([N+](=O)[O-])ccc21

nearest known ligand 0.47

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
PTPRC P08575 3/20 0.47
S100A4 P26447 2/20 0.47
TDP1 Q9NUW8 2/20 0.44
ALDH1A1 P00352 1/20 0.44
CYP3A4 P08684 1/20 0.44
BCHE P06276 1/20 0.42
ACHE P22303 1/20 0.42
CES1 P23141 1/20 0.42
CA9 Q16790 2/20 0.41
CA1 P00915 1/20 0.41
CA2 P00918 1/20 0.41
CA7 P43166 1/20 0.41
TDP2 O95551 1/20 0.41
CAPN9 O14815 1/20 0.41
CASP3 P42574 1/20 0.41
MAPT P10636 4/20 0.40
MEN1 O00255 4/20 0.40
KMT2A Q03164 4/20 0.40
LMNA P02545 2/20 0.40
RAB9A P51151 1/20 0.40

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
SCHEMBL8891526 0.87 PTPRC (0.47) PTPRCS100A4TDP1ALDH1A1CYP3A4
SCHEMBL7034526 0.78 PNMT (0.42) PTPRCS100A4TDP1ALDH1A1CA9
SCHEMBL1056086 0.75 PNMT (0.42) PTPRCS100A4TDP1ALDH1A1TDP2
SCHEMBL5636813 0.73 S100A4 (0.41) S100A4ACHECES1MAPTMEN1
SCHEMBL6937488 0.73 CA1 (0.35) ACHECA9CA1CA2CA7
SCHEMBL8534521 0.73 CASP1 (0.43) PTPRCS100A4TDP1ALDH1A1CYP3A4
SCHEMBL5386819 0.71 TDP2 (0.48) PTPRCS100A4TDP1ALDH1A1CYP3A4
SCHEMBL3172442 0.69 PTPRC (0.53) PTPRCS100A4TDP1ALDH1A1CYP3A4
SCHEMBL28265578 0.69 PNMT (0.44) PTPRCS100A4TDP1ALDH1A1CA9
SCHEMBL2627985 0.69 ENPP2 (0.33) CA1CA2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20100173332-A1 Method for the Fluorescent Detection of Nitroreductase Activity Using Nitro-Substituted Aromatic Compounds AUCKLAND UNISERVICES LIMITED 2010-07-08 US disclosed
WO-2008030120-A1 A METHOD FOR THE FLUORESCENT DETECTION OF NITROREDUCTASE ACTIVITY USING NITRO-SUBSTITUTED AROMATIC COMPOUNDS AUCKLAND UNISERVICES LIMITED (NZ) 2008-03-13 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 (1 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-20100173332-A1 Method for the Fluorescent Detection of Nitroreductase Activity Using Nitro-Substituted Aromatic Compounds BLVRB, POR, CBR3 PTPRC 2386/4885S100A4 2625/4885TDP1 1074/4885

“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.