SCHEMBL5550682

SCHEMBL5550682

NCc1c([N+](=O)[O-])cccc1[N+](=O)[O-]

nearest known ligand 0.54

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
TDP1 Q9NUW8 3/20 0.54
GPR35 Q9HC97 2/20 0.52
LOXL2 Q9Y4K0 1/20 0.48
ALDH1A1 P00352 4/20 0.47
TSHR P16473 3/20 0.47
SMN1; SMN2 Q16637 1/20 0.47
S100A4 P26447 1/20 0.45
HSD17B10 Q99714 1/20 0.45
KAT2B Q92831 2/20 0.44
CTSD P07339 1/20 0.44
NPC1 O15118 1/20 0.44
RECQL P46063 1/20 0.44
RAB9A P51151 1/20 0.44
MEN1 O00255 2/20 0.42
KMT2A Q03164 2/20 0.42
GAA P10253 1/20 0.42
MAPT P10636 1/20 0.42
HPGD P15428 1/20 0.41

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
SCHEMBL3599344 0.88 SMN1; SMN2 (0.47) TDP1GPR35LOXL2ALDH1A1TSHR
SCHEMBL8329812 0.88 ALDH1A1 (0.48) TDP1GPR35LOXL2ALDH1A1TSHR
SCHEMBL28852174 0.86 TDP1 (0.45) TDP1GPR35LOXL2ALDH1A1TSHR
SCHEMBL9203388 0.86 TSHR (0.58) TDP1GPR35LOXL2ALDH1A1TSHR
SCHEMBL1161844 0.86 TDP1 (0.45) TDP1GPR35LOXL2ALDH1A1TSHR
SCHEMBL29704492 0.86 TDP1 (0.45) TDP1GPR35LOXL2ALDH1A1TSHR
SCHEMBL9196646 0.86 GPR35 (0.56) TDP1GPR35LOXL2ALDH1A1TSHR
SCHEMBL4146683 0.86 ALDH1A1 (0.51) TDP1GPR35LOXL2ALDH1A1TSHR
SCHEMBL6118566 0.83 TDP1 (0.50) TDP1GPR35ALDH1A1TSHRSMN1; SMN2
SCHEMBL3844846 0.82 TDP1 (0.44) TDP1GPR35LOXL2ALDH1A1TSHR

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
CN-111217744-A D-amino acid group NAD+Analogs, their synthesis and use 中国科学院大连化学物理研究所 2020-06-02 CN disclosed
WO-2012068211-A1 TRICYCLIC INHIBITORS OF PRO-MATRIX METALLOPROTEINASE ACTIVATION JANSSEN PHARMACEUTICA NV (BE) 2012-05-24 WO disclosed
US-20120129811-A1 TRICYCLIC INHIBITORS OF PRO-MATRIX METALLOPROTEINASE ACTIVATION JANSSEN PHARMACEUTICA N.V. (BE) 2012-05-24 US disclosed
EP-1844189-A2 SAMPLING SWAB Smiths Detection Inc. (CA) 2007-10-17 EP disclosed
WO-2007066240-A2 SAMPLING SWAB SMITHS DETECTION INC. (US) 2007-06-14 WO disclosed
US-20040039040-A1 Urea derivative and adhesive-molecule inhibitor containing the same as active ingredient TORAY INDUSTRIES, INC. (JP) 2004-02-26 US disclosed
EP-1323709-A1 UREA DERIVATIVE AND ADHESIVE-MOLECULE INHIBITOR CONTAINING THE SAME AS ACTIVE INGREDIENT TORAY INDUSTRIES, INC. (JP) 2003-07-02 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 (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-20040039040-A1 Urea derivative and adhesive-molecule inhibitor containing the same as active ingredient ICAM1, VCAM1, EPCAM TDP1 4288/4885GPR35 699/4885LOXL2 1419/4885
US-20120129811-A1 TRICYCLIC INHIBITORS OF PRO-MATRIX METALLOPROTEINASE ACTIVATION MMP1, MMP3, MMP13 TDP1 365/4885GPR35 3668/4885LOXL2 1787/4885

“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.