SCHEMBL3417023

SCHEMBL3417023

N#CCc1c([N+](=O)[O-])cccc1[N+](=O)[O-]

nearest known ligand 0.65

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 4/20 0.65
HPGD P15428 1/20 0.65
TDP1 Q9NUW8 3/20 0.48
GPR35 Q9HC97 2/20 0.47
S100A4 P26447 2/20 0.46
TSHR P16473 3/20 0.42
SMN1; SMN2 Q16637 1/20 0.42
PTPRC P08575 1/20 0.42
HSD17B10 Q99714 1/20 0.41
RECQL P46063 2/20 0.41
KMT2A Q03164 2/20 0.41
MAPT P10636 1/20 0.41
MCL1 Q07820 1/20 0.41
RXFP1 Q9HBX9 1/20 0.41
NPC1 O15118 1/20 0.40
RAB9A P51151 1/20 0.40
CA1 P00915 1/20 0.39
CA2 P00918 1/20 0.39
CA7 P43166 1/20 0.39
CA9 Q16790 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
SCHEMBL23629159 0.88 ALDH1A1 (0.56) ALDH1A1HPGDTDP1GPR35S100A4
SCHEMBL21519475 0.88 ALDH1A1 (0.56) ALDH1A1HPGDTDP1GPR35S100A4
SCHEMBL4691140 0.88 ALDH1A1 (0.56) ALDH1A1HPGDTDP1GPR35S100A4
SCHEMBL31143078 0.84 ALDH1A1 (0.56) ALDH1A1HPGDTDP1SMN1; SMN2RECQL
SCHEMBL942641 0.84 ALDH1A1 (0.56) ALDH1A1HPGDTDP1SMN1; SMN2RECQL
SCHEMBL11356039 0.81 ALDH1A1 (0.51) ALDH1A1HPGDTDP1SMN1; SMN2RECQL
SCHEMBL11362222 0.79 NPC1 (0.49) ALDH1A1HPGDTDP1SMN1; SMN2RECQL
SCHEMBL18396554 0.79 ALDH1A1 (0.54) ALDH1A1HPGDTDP1TSHRSMN1; SMN2
SCHEMBL181041 0.78 ALDH1A1 (1.00) ALDH1A1HPGDTDP1TSHRSMN1; SMN2
SCHEMBL7291481 0.78 ALDH1A1 (0.72) ALDH1A1HPGDTDP1GPR35S100A4

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-8710260-B2 Process for preparing substituted aromatic carboxylic acids PERKINELMER HEALTH SCIENCES, INC. (US) 2014-04-29 US disclosed
US-20100228048-A1 PROCESS FOR PREPARING SUBSTITUTED AROMATIC CARBOXYLIC ACIDS PERKINELMER HEALTH SCIENCES, INC. (US) 2010-09-09 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-20100228048-A1 PROCESS FOR PREPARING SUBSTITUTED AROMATIC CARBOXYLIC ACIDS PAH, HAO2, DDC ALDH1A1 107/4885HPGD 217/4885TDP1 2466/4885

“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.