SCHEMBL5780903

SCHEMBL5780903

O=CNc1c([N+](=O)[O-])cccc1[N+](=O)[O-]

nearest known ligand 0.50

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
TDP1 Q9NUW8 4/20 0.50
GPR35 Q9HC97 2/20 0.48
ERN1 O75460 1/20 0.47
ALDH1A1 P00352 5/20 0.44
TSHR P16473 2/20 0.44
SMN1; SMN2 Q16637 1/20 0.44
S100A4 P26447 2/20 0.42
HSD17B10 Q99714 1/20 0.42
CXCR2 P25025 1/20 0.41
MAPK1 P28482 1/20 0.40
CASP7 P55210 1/20 0.40
L3MBTL1 Q9Y468 1/20 0.40
MEN1 O00255 1/20 0.39
KMT2A Q03164 1/20 0.39
HPGD P15428 1/20 0.39
PDE10A Q9Y233 1/20 0.39
PTPRC P08575 1/20 0.39
KCNMA1 Q12791 1/20 0.39

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
SCHEMBL3045742 0.89 TSHR (0.56) TDP1GPR35ERN1ALDH1A1TSHR
SCHEMBL513738 0.78 MAPK1 (0.56) TDP1ALDH1A1SMN1; SMN2HSD17B10MAPK1
SCHEMBL4263360 0.76 ERN1 (0.45) TDP1GPR35ERN1ALDH1A1TSHR
SCHEMBL7530234 0.76 TDP1 (0.60) TDP1ALDH1A1TSHRSMN1; SMN2MAPK1
SCHEMBL7594638 0.74 TDP1 (0.54) TDP1GPR35ERN1ALDH1A1TSHR
SCHEMBL28195429 0.74 TDP1 (0.54) TDP1GPR35ERN1ALDH1A1TSHR
SCHEMBL2524312 0.74 TDP1 (0.58) TDP1GPR35ALDH1A1TSHRSMN1; SMN2
SCHEMBL6549393 0.74 TDP1 (0.54) TDP1GPR35ALDH1A1TSHRSMN1; SMN2
SCHEMBL28266936 0.74 TDP1 (0.54) TDP1GPR35ERN1ALDH1A1TSHR
SCHEMBL13596863 0.73 TDP1 (0.40) TDP1GPR35ERN1ALDH1A1TSHR

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
EP-1329451-B1 SPIRO COMPOUNDS AND ADHESION MOLECULE INHIBITORS CONTAINING THE SAME AS THE ACTIVE INGREDIENT TORAY INDUSTRIES (JP) 2006-08-23 EP disclosed
US-6919349-B2 Spiro compounds and adhesion molecule inhibitors containing the same as the active ingredient TORAY INDUSTRIES, INC. (JP) 2005-07-19 US disclosed
US-20040087574-A1 Spiro compounds and adhesion molecule inhibitors containing the same as the active ingredient TORAY INDUSTRIES INC. (JP) 2004-05-06 US disclosed
EP-1329451-A1 SPIRO COMPOUNDS AND ADHESION MOLECULE INHIBITORS CONTAINING THE SAME AS THE ACTIVE INGREDIENT TORAY INDUSTRIES, INC. (JP) 2003-07-23 EP 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-20040087574-A1 Spiro compounds and adhesion molecule inhibitors containing the same as the active ingredient VCAM1, ICAM1, SELL TDP1 4723/4885GPR35 793/4885ERN1 2960/4885

“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.