SCHEMBL3844656

SCHEMBL3844656

NCCc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]

nearest known ligand 0.60

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CYP1A2 P05177 1/20 0.60
TDP1 Q9NUW8 3/20 0.58
ALDH1A1 P00352 7/20 0.56
HIF1A Q16665 1/20 0.56
MAPK1 P28482 2/20 0.52
GPR35 Q9HC97 2/20 0.52
TP53 P04637 1/20 0.52
HPGD P15428 1/20 0.52
TSHR P16473 1/20 0.52
SMN1; SMN2 Q16637 1/20 0.52
TXNRD1 Q16881 1/20 0.50
TXNRD3 Q86VQ6 1/20 0.50
TXNRD2 Q9NNW7 1/20 0.50
MEN1 O00255 3/20 0.49
MAPT P10636 3/20 0.49
KMT2A Q03164 3/20 0.49
KDM4E B2RXH2 1/20 0.49
LOXL2 Q9Y4K0 1/20 0.46
ALOX5 P09917 1/20 0.45
CYP3A4 P08684 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
SCHEMBL11597123 1.00 CYP1A2 (0.60) CYP1A2TDP1ALDH1A1HIF1AMAPK1
SCHEMBL27961047 0.88 CYP1A2 (0.68) CYP1A2TDP1ALDH1A1HIF1AMAPK1
SCHEMBL1296998 0.87 CYP1A2 (0.62) CYP1A2TDP1ALDH1A1HIF1AMAPK1
SCHEMBL10890268 0.85 CYP1A2 (0.64) CYP1A2TDP1ALDH1A1HIF1AMAPK1
SCHEMBL10891708 0.85 CYP1A2 (0.64) CYP1A2TDP1ALDH1A1HIF1AMAPK1
SCHEMBL20718830 0.84 ALDH1A1 (0.50) CYP1A2TDP1ALDH1A1HIF1ATSHR
SCHEMBL29780563 0.84 ALDH1A1 (0.50) CYP1A2TDP1ALDH1A1HIF1ATSHR
SCHEMBL5222516 0.84 CYP3A4 (0.53) CYP1A2TDP1ALDH1A1TSHRMEN1
SCHEMBL8593072 0.83 CYP1A2 (0.62) CYP1A2TDP1ALDH1A1HIF1AMAPK1
SCHEMBL5333075 0.82 CYP1A2 (0.66) CYP1A2TDP1ALDH1A1HIF1AMAPK1

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 24 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
WO-2006060654-A2 PESTICIDAL COMPOSITIONS AND METHODS DIVERGENCE, INC. (US) 2006-06-08 WO claimed
US-20050203067-A1 Pesticidal compositions and methods DIVERGENCE, INC. 2005-09-15 US claimed
US-4104462-A Cardioactive adenosine nitrates HOFFMANN-LA ROCHE INC. (US) 1978-08-01 US claimed
US-9968683-B2 Method for conjugating molecules ORGANOLINX CORP. (CA) 2018-05-15 US disclosed
US-20160206748-A1 METHOD FOR CONJUGATING MOLECULES ORGANOLINX CORP. (CA) 2016-07-21 US disclosed
WO-2014015675-A1 NOVEL HETEROARYL AND HETEROCYCLE COMPOUNDS, COMPOSITIONS AND METHODS HUTCHISON MEDIPHARMA LIMITED (CN) 2014-01-30 WO disclosed
EP-2130820-A1 Antipruritics SHIONOGI & CO., LTD. (JP) 2009-12-09 EP disclosed
EP-1477186-B1 ANTIPRURITICS SHIONOGI & CO (JP) 2009-11-11 EP disclosed
US-20080312292-A1 Antipruritics YASUI KIYOSHI 2008-12-18 US disclosed
US-7420053-B2 2-imino-1,3-thiazine derivatives SHIONOGI & CO., LTD. (JP) 2008-09-02 US disclosed
EP-1375489-B1 MEDICINAL COMPOSITION CONTAINING 1,3-THIAZINE DERIVATIVE SHIONOGI & CO (JP) 2008-08-20 EP disclosed
US-20050203067-A1 Pesticidal compositions and methods DIVERGENCE, INC. 2005-09-15 US disclosed
US-6916806-B2 Medicinal composition containing 1,3-thiazine derivative SHIONOGI & CO., LTD. (JP) 2005-07-12 US disclosed
US-20050124617-A1 2-Imino-1,3-thiazine derivatives HANASAKI KOJI (JP) 2005-06-09 US disclosed
US-20050101590-A1 Cannabinoid receptor agonists SHIONOGI & CO., LTD. (JP) 2005-05-12 US disclosed
EP-1477186-A1 ANTIPRURITICS SHIONOGI & CO., LTD. (JP) 2004-11-17 EP disclosed
US-6818640-B1 BIND SELECTIVELY TO CANNABINOID 2 RECEPTOR; ANTIINFLAMMATORY AGENTS SHIONOGI & CO., LTD. (JP) 2004-11-16 US disclosed
US-20040116326-A1 Medicinal composition containing 1,3-thiazine derivative SHIONOGI & CO., LTD. (JP) 2004-06-17 US disclosed
EP-1375489-A1 MEDICINAL COMPOSITION CONTAINING 1,3-THIAZINE DERIVATIVE SHIONOGI & CO., LTD. (JP) 2004-01-02 EP disclosed
EP-1219612-A1 2-IMINO-1,3-THIAZINE DERIVATIVES SHIONOGI & CO., LTD. (JP) 2002-07-03 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 (5 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-20050101590-A1 Cannabinoid receptor agonists CNR1, CNR2, OPRL1 CYP1A2 2499/4885TDP1 4762/4885ALDH1A1 4118/4885
US-20080312292-A1 Antipruritics CNR1, CNR2, OPRL1 CYP1A2 2356/4885TDP1 4657/4885ALDH1A1 3580/4885
US-20050203067-A1 Pesticidal compositions and methods ACHE, DDT, PTMS CYP1A2 603/4885TDP1 2337/4885ALDH1A1 3205/4885
US-20160206748-A1 METHOD FOR CONJUGATING MOLECULES AADAC, DDT, ALDH3A1 CYP1A2 598/4885TDP1 3284/4885ALDH1A1 13/4885
US-20050124617-A1 2-Imino-1,3-thiazine derivatives CNR2, CNR1, HTR2C CYP1A2 817/4885TDP1 3661/4885ALDH1A1 2268/4885

“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.