SCHEMBL14073333

SCHEMBL14073333

CC1(C)c2cc([N+](=O)[O-])ccc2-c2cc3c(cc21)-c1ccc([N+](=O)[O-])cc1C3(C)C

nearest known ligand 0.50

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
TDP1 Q9NUW8 3/20 0.50
PTPRC P08575 3/20 0.50
CYP3A4 P08684 3/20 0.50
S100A4 P26447 2/20 0.50
MEN1 O00255 2/20 0.49
MAPT P10636 2/20 0.49
KMT2A Q03164 2/20 0.49
LMNA P02545 2/20 0.49
RAB9A P51151 1/20 0.49
TLR9 Q9NR96 1/20 0.49
CA1 P00915 1/20 0.47
CA2 P00918 1/20 0.47
CA7 P43166 1/20 0.47
CA9 Q16790 1/20 0.47
ALDH1A1 P00352 5/20 0.47
TSHR P16473 4/20 0.47
TDP2 O95551 1/20 0.46
ACHE P22303 2/20 0.44
KDM4E B2RXH2 1/20 0.44
MCL1 Q07820 1/20 0.44

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
SCHEMBL12282222 0.96 PTPRC (0.53) TDP1PTPRCCYP3A4S100A4MEN1
SCHEMBL14174208 0.92 PTPRC (0.50) TDP1PTPRCCYP3A4S100A4MEN1
SCHEMBL5049796 0.87 TDP1 (0.41) TDP1PTPRCCYP3A4S100A4MEN1
SCHEMBL12723067 0.87 ACHE (0.52) TDP1PTPRCCYP3A4S100A4MAPT
SCHEMBL29525751 0.87 PTPRC (0.53) TDP1PTPRCCYP3A4S100A4MEN1
SCHEMBL10049236 0.87 PTPRC (0.53) TDP1PTPRCCYP3A4S100A4MEN1
SCHEMBL18849671 0.86 SNCA (0.48) TDP1PTPRCCYP3A4S100A4MEN1
SCHEMBL30704826 0.84 TDP2 (0.45) TDP1PTPRCCYP3A4S100A4MEN1
SCHEMBL14311717 0.81 PGR (0.46) TDP1PTPRCCYP3A4S100A4MAPT
SCHEMBL28447894 0.80 PTPRC (0.53) TDP1PTPRCCYP3A4S100A4MEN1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-9461249-B2 Compounds for organic electronic devices MERCK PATENT GMBH (DE) 2016-10-04 US disclosed
US-9461249-B2 Compounds for organic electronic devices MERCK PATENT GMBH (DE) 2016-10-04 US disclosed
US-20150031896-A1 COMPOUNDS FOR ORGANIC ELECTRONIC DEVICES MERCK PATENT GMBH (DE) 2015-01-29 US disclosed
US-20150031896-A1 COMPOUNDS FOR ORGANIC ELECTRONIC DEVICES MERCK PATENT GMBH (DE) 2015-01-29 US disclosed
US-8852756-B2 Materials for organic electroluminescent devices MERCK PATENT GMBH (DE) 2014-10-07 US disclosed
US-8852756-B2 Materials for organic electroluminescent devices MERCK PATENT GMBH (DE) 2014-10-07 US disclosed
US-20080220285-A1 Derivatives of fused aromatic systems; sublimation stability; easy to purify due to better solubilty; easy reproducibility because do not form isomers; high efficiency and high stability on use in organic electroluminescent devices MERCK PATENT GMBH (DE) 2008-09-11 US disclosed
US-20080220285-A1 Derivatives of fused aromatic systems; sublimation stability; easy to purify due to better solubilty; easy reproducibility because do not form isomers; high efficiency and high stability on use in organic electroluminescent devices MERCK PATENT GMBH (DE) 2008-09-11 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 (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-20080220285-A1 Derivatives of fused aromatic systems; sublimation stability; easy to purify due to better solubilty; easy reproducibility because do not form isomers; high efficiency and high stability on use in organic electroluminescent devices TYR, DDT, PAH TDP1 765/4885PTPRC 4022/4885CYP3A4 15/4885
US-20150031896-A1 COMPOUNDS FOR ORGANIC ELECTRONIC DEVICES TYR, TOE1, GPX1 TDP1 755/4885PTPRC 2854/4885CYP3A4 475/4885

“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.