SCHEMBL4833667

SCHEMBL4833667

CON(C)C(=O)c1ccc([N+](=O)[O-])c([N+](=O)[O-])c1

nearest known ligand 0.56

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
CASP6 P55212 1/20 0.56
HCAR3 P49019 4/20 0.48
ALDH1A1 P00352 4/20 0.45
LMNA P02545 2/20 0.45
TSHR P16473 3/20 0.44
VCAM1 P19320 2/20 0.43
CYP3A4 P08684 1/20 0.43
MLYCD O95822 1/20 0.43
MAPT P10636 2/20 0.43
RAF1 P04049 1/20 0.43
HPGD P15428 1/20 0.43
MAPK1 P28482 1/20 0.43
GFER P55789 1/20 0.43
PAX8 Q06710 1/20 0.43
MEN1 O00255 1/20 0.42
KMT2A Q03164 1/20 0.42
SMN1; SMN2 Q16637 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
SCHEMBL12924164 0.88 TSHR (0.60) ALDH1A1LMNATSHRMAPTMEN1
SCHEMBL989106 0.87 ATM (0.46) CASP6HCAR3ALDH1A1LMNATSHR
SCHEMBL18153017 0.87 MAPT (0.48) CASP6HCAR3ALDH1A1LMNATSHR
SCHEMBL4435755 0.87 HCAR3 (0.67) HCAR3ALDH1A1LMNAVCAM1MAPT
SCHEMBL5315134 0.87 ALDH1A1 (0.55) ALDH1A1LMNATSHRCYP3A4MAPT
SCHEMBL14561020 0.87 LMNA (0.59) HCAR3ALDH1A1LMNATSHRCYP3A4
SCHEMBL5777374 0.87 ITGB1 (0.49) CASP6HCAR3ALDH1A1LMNATSHR
SCHEMBL29197082 0.85 DTYMK (0.49) CASP6HCAR3ALDH1A1LMNATSHR
SCHEMBL14561019 0.84 ERN1 (0.48) HCAR3ALDH1A1LMNATSHRVCAM1
SCHEMBL31548076 0.84 SIRT6 (0.49) HCAR3ALDH1A1LMNAVCAM1MAPT

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-9492554-B2 Methods and compositions related to viral inhibition CLEMSON UNIVERSITY (US) 2016-11-15 US disclosed
US-9492554-B2 Methods and compositions related to viral inhibition CLEMSON UNIVERSITY (US) 2016-11-15 US disclosed
US-20160263231-A1 Methods and Compositions Related to Viral Inhibition CLEMSON UNIVERSITY 2016-09-15 US disclosed
US-20160263231-A1 Methods and Compositions Related to Viral Inhibition CLEMSON UNIVERSITY 2016-09-15 US disclosed
US-20160229810-A1 Selective Inhibition of Bacterial Topoisomerase I THE FLORIDA INTERNATIONAL UNIVERSITY BOARD OF TRUSTEES (US) 2016-08-11 US disclosed
US-9072761-B2 Methods and compositions related to viral inhibition CLEMSON UNIVERSITY RESEARCH FOUNDATION (CURF) (US) 2015-07-07 US disclosed
US-9072761-B2 Methods and compositions related to viral inhibition CLEMSON UNIVERSITY RESEARCH FOUNDATION (CURF) (US) 2015-07-07 US disclosed
US-20110046982-A1 METHODS AND COMPOSITIONS RELATED TO VIRAL INHIBITION CLEMSON UNIVERSITY RESEARCH FOUNDATION (CURF) (US) 2011-02-24 US disclosed
US-20110046982-A1 METHODS AND COMPOSITIONS RELATED TO VIRAL INHIBITION CLEMSON UNIVERSITY RESEARCH FOUNDATION (CURF) (US) 2011-02-24 US disclosed
US-7320995-B2 Benzimidazoles and benzothiazoles as inhibitors of map kinase ELI LILLY AND COMPANY (US) 2008-01-22 US disclosed
US-7320995-B2 Benzimidazoles and benzothiazoles as inhibitors of map kinase ELI LILLY AND COMPANY (US) 2008-01-22 US disclosed
EP-1554272-B1 BENZIMIDAZOLES AND BENZOTHIAZOLES AS INHIBITORS OF MAP KINASE LILLY CO ELI (US) 2006-10-25 EP disclosed
US-20050272791-A1 Benzimidazoles and benzothiazoles as inhibitors of map kinase EIL LILLY AND COMPANY (US) 2005-12-08 US disclosed
EP-1554272-A1 BENZIMIDAZOLES AND BENZOTHIAZOLES AS INHIBITORS OF MAP KINASE ELI LILLY AND COMPANY (US) 2005-07-20 EP disclosed
WO-2004014900-A1 BENZIMIDAZOLES AND BENZOTHIAZOLES AS INHIBITORS OF MAP KINASE ELI LILLY AND COMPANY (US) 2004-02-19 WO 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 (4 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-20050272791-A1 Benzimidazoles and benzothiazoles as inhibitors of map kinase MAP3K8, MAPK8, MAPK1 CASP6 1796/4885HCAR3 3873/4885ALDH1A1 1864/4885
US-20160229810-A1 Selective Inhibition of Bacterial Topoisomerase I TOP1, TOP2B, TOP2A CASP6 1068/4885HCAR3 3753/4885ALDH1A1 3784/4885
US-20160263231-A1 Methods and Compositions Related to Viral Inhibition EIF2AK2, NSUN2, NSUN3 CASP6 2024/4885HCAR3 4368/4885ALDH1A1 4399/4885
US-20110046982-A1 METHODS AND COMPOSITIONS RELATED TO VIRAL INHIBITION EIF2AK2, NSUN2, NSUN3 CASP6 2024/4885HCAR3 4368/4885ALDH1A1 4399/4885

“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.