SCHEMBL4220779

SCHEMBL4220779

O=[C]Nc1ccc([N+](=O)[O-])c([N+](=O)[O-])c1

nearest known ligand 0.52

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
TSHR P16473 3/20 0.52
CYP3A4 P08684 1/20 0.52
CASP6 P55212 1/20 0.43
HTT P42858 4/20 0.38
ALDH1A1 P00352 4/20 0.37
CYP19A1 P11511 1/20 0.37
MAPK1 P28482 3/20 0.37
TDP1 Q9NUW8 2/20 0.37
ATM Q13315 1/20 0.37
MAPT P10636 6/20 0.37
MEN1 O00255 5/20 0.36
KMT2A Q03164 5/20 0.36
LMNA P02545 3/20 0.36
SMN1; SMN2 Q16637 2/20 0.36
CA1 P00915 1/20 0.36
MMP2 P08253 1/20 0.36
CA14 Q9ULX7 1/20 0.36
NPC1 O15118 1/20 0.36
RAB9A P51151 1/20 0.36
GAA P10253 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
SCHEMBL7530814 0.84 MEN1 (0.54) HTTMAPK1ATMMAPTMEN1
SCHEMBL7529721 0.84 LMNA (0.54) HTTALDH1A1MAPK1MAPTMEN1
SCHEMBL7528435 0.84 ALDH1A1 (0.55) TSHRCYP3A4ALDH1A1MAPK1TDP1
SCHEMBL29702837 0.76 TSHR (0.50) TSHRCYP3A4CASP6HTTALDH1A1
SCHEMBL27039902 0.76 ALDH1A1 (0.55) TSHRCYP3A4CASP6HTTALDH1A1
SCHEMBL28165237 0.76 TSHR (0.50) TSHRCYP3A4CASP6HTTALDH1A1
Hydrochloric Acid SCHEMBL28375819 0.74 TSHR (0.48) TSHRCYP3A4CASP6HTTALDH1A1
SCHEMBL1486315 0.74 ALDH1A1 (0.57) ALDH1A1TDP1MAPTMEN1KMT2A
SCHEMBL4220780 0.73 TSHR (0.47) TSHRCYP3A4CASP6HTTALDH1A1
SCHEMBL225468 0.72 KMT2A (0.59) TSHRHTTALDH1A1MAPTMEN1

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-20090215839-A1 SYDNONIMINES-SPECIFIC DOPAMINE REUPTAKE INHIBITORS AND THEIR USE IN TREATING DOPAMINE RELATED DISORDERS CHEN HAO 2009-08-27 US 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-20090215839-A1 SYDNONIMINES-SPECIFIC DOPAMINE REUPTAKE INHIBITORS AND THEIR USE IN TREATING DOPAMINE RELATED DISORDERS SLC6A3, SLC18A2, SLC6A2 TSHR 1029/4885CYP3A4 3566/4885CASP6 4383/4885

“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.