SCHEMBL4313890

SCHEMBL4313890

CC(=O)c1ccc([N+](=O)[O-])c(Br)c1

nearest known ligand 0.54

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
MAPK1 P28482 1/20 0.52
MAPT P10636 3/20 0.50
ALDH1A1 P00352 2/20 0.50
AKR1C3 P42330 3/20 0.49
AKR1C2 P52895 3/20 0.49
TSHR P16473 2/20 0.49
CASP6 P55212 1/20 0.49
KMT2A Q03164 4/20 0.48
ATM Q13315 1/20 0.48
PDE7A Q13946 1/20 0.48
MEN1 O00255 3/20 0.47
POLB P06746 2/20 0.47
L3MBTL1 Q9Y468 2/20 0.47
HCAR3 P49019 1/20 0.45
GAA P10253 1/20 0.43

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
SCHEMBL16958452 0.87 TSHR (0.46) MAPK1MAPTALDH1A1TSHRCASP6
SCHEMBL478142 0.86 MAPT (0.56) MAPK1MAPTALDH1A1AKR1C3AKR1C2
SCHEMBL29559211 0.86 MAPT (0.56) MAPK1MAPTALDH1A1AKR1C3AKR1C2
SCHEMBL2722394 0.84 CASP6 (0.70) TSHRCASP6KMT2AMEN1HCAR3
SCHEMBL11690925 0.83 CASP6 (0.69) MAPK1MAPTALDH1A1AKR1C3AKR1C2
SCHEMBL11549838 0.82 ALDH1A1 (0.52) MAPK1MAPTALDH1A1TSHRCASP6
Hydrochloric Acid SCHEMBL11549840 0.82 CASP6 (0.68) TSHRCASP6KMT2AMEN1HCAR3
SCHEMBL14656769 0.82 PARP1 (0.60) MAPTALDH1A1TSHRCASP6KMT2A
SCHEMBL21544194 0.81 ALDH1A1 (0.52) MAPTALDH1A1TSHRCASP6KMT2A
SCHEMBL16956692 0.81 TSHR (0.41) MAPTALDH1A1TSHRCASP6KMT2A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-3344617-A1 PAN-GENOMIC INHIBITORS OF NS5A PROTEIN ENCODED BY HCV, PHARMACEUTICAL COMPOSITIONS, INTERMEDIATES FOR INHIBITOR SYNTHESIS, AND THEIR SYNTHESIS AND APPLICATION METHODS. Ivachtchenko, Alexandre Vasilievich (US) 2018-07-11 EP disclosed
US-9790207-B2 Pan-genomic inhibitors of NS5A protein encoded by HCV, pharmaceutical compositions, intermediates for inhibitor synthesis, and their synthesis and application methods IVACHTCHENKO ALEXANDRE VASILIEVICH (US) 2017-10-17 US disclosed
US-9790207-B2 Pan-genomic inhibitors of NS5A protein encoded by HCV, pharmaceutical compositions, intermediates for inhibitor synthesis, and their synthesis and application methods IVACHTCHENKO ALEXANDRE VASILIEVICH (US) 2017-10-17 US disclosed
US-9790207-B2 Pan-genomic inhibitors of NS5A protein encoded by HCV, pharmaceutical compositions, intermediates for inhibitor synthesis, and their synthesis and application methods IVACHTCHENKO ALEXANDRE VASILIEVICH (US) 2017-10-17 US disclosed
US-20170066746-A1 Pan-genomic inhibitors of NS5A protein encoded by HCV, pharmaceutical compositions, intermediates for inhibitor synthesis, and their synthesis and application methods IVACHTCHENKO ALEXANDRE VASILIEVICH (US) 2017-03-09 US disclosed
US-20170066746-A1 Pan-genomic inhibitors of NS5A protein encoded by HCV, pharmaceutical compositions, intermediates for inhibitor synthesis, and their synthesis and application methods IVACHTCHENKO ALEXANDRE VASILIEVICH (US) 2017-03-09 US disclosed
US-20170066746-A1 Pan-genomic inhibitors of NS5A protein encoded by HCV, pharmaceutical compositions, intermediates for inhibitor synthesis, and their synthesis and application methods IVACHTCHENKO ALEXANDRE VASILIEVICH (US) 2017-03-09 US disclosed
WO-2017039791-A1 PAN-GENOMIC INHIBITORS OF NS5A PROTEIN ENCODED BY HCV, PHARMACEUTICAL COMPOSITIONS, INTERMEDIATES FOR INHIBITOR SYNTHESIS, AND THEIR SYNTHESIS AND APPLICATION METHODS. ALLA CHEM, LLC (US) 2017-03-09 WO disclosed
WO-2017039791-A1 PAN-GENOMIC INHIBITORS OF NS5A PROTEIN ENCODED BY HCV, PHARMACEUTICAL COMPOSITIONS, INTERMEDIATES FOR INHIBITOR SYNTHESIS, AND THEIR SYNTHESIS AND APPLICATION METHODS. ALLA CHEM, LLC (US) 2017-03-09 WO disclosed
WO-2015050472-A1 FUSED INDOLE COMPOUNDS AND METHODS OF USING SAME OBSCHESTVO S OGRANICHENNOY OTVETSTVENNOST'YU "PANACELA LABS" (RU) 2015-04-09 WO disclosed
US-20080306120-A1 Treating a solid tumor cancer and a hematological cancer by administering N'-{4-[4-(2-{3-[(dimethylamino)methyl]phenyl}-1H-pyrrolo[2,3-b]pyridin-4-yl)-1-ethyl-1H-pyrazol-3-yl]phenyl}-N,N-dimethylurea; antitumor, -carcinogenic, proliferative agents; antiinflammatory agents; autoimmune diseases; fungicides GLAXOSMITHKLINE LLC 2008-12-11 US disclosed
US-7419988-B2 Azaindole inhibitors of aurora kinases SMITHKLINE BEECHAM CORP (US) 2008-09-02 US disclosed
US-20080081808-A1 AZAINDOLE INHIBITORS OF AURORA KINASES SMITHKLINE BEECHAM CORPORATION 2008-04-03 US disclosed
US-20080004308-A1 AZAINDOLE INHIBITORS OF AURORA KINASES GLAXOSMITHKLINE LLC 2008-01-03 US disclosed
US-7282588-B2 Azaindole inhibitors of aurora kinases SMITHKLINE BEECHAM (US) 2007-10-16 US disclosed
US-20070149561-A1 AZAINDOLE INHIBITORS OF AURORA KINASES GLAXOSMITHKLINE LLC 2007-06-28 US disclosed
EP-1613310-A1 IMIDAZOLE DERIVATIVES FOR TREATMENT OF ALLERGIC AND HYPERPROLIFERATIVE DISORDERS Avanir Pharmaceuticals (US) 2006-01-11 EP disclosed
US-20040229927-A1 Imidazole derivatives for treatment of allergic and hyperproliferative disorders AVANIR PHARMACEUTICALS 2004-11-18 US disclosed
WO-2004091610-A1 IMIDAZOLE DERIVATIVES FOR TREATMENT OF ALLERGIC AND HYPERPROLIFERATIVE DISORDERS AVANIR PHARMACEUTICALS (US) 2004-10-28 WO disclosed
US-5053509-A Microbiocides; AIDS LABORATOIRE ROGER BELLON (FR) 1991-10-01 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 (6 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-20070149561-A1 AZAINDOLE INHIBITORS OF AURORA KINASES AURKA, AURKC, AURKB MAPK1 786/4885MAPT 2145/4885ALDH1A1 1793/4885
US-20170066746-A1 Pan-genomic inhibitors of NS5A protein encoded by HCV, pharmaceutical compositions, intermediates for inhibitor synthesis, and their synthesis and application methods POLR2A, GTF3C1, SSU72 MAPK1 111/4885MAPT 3540/4885ALDH1A1 3333/4885
US-20080081808-A1 AZAINDOLE INHIBITORS OF AURORA KINASES AURKA, AURKC, AURKB MAPK1 786/4885MAPT 2145/4885ALDH1A1 1793/4885
US-20040229927-A1 Imidazole derivatives for treatment of allergic and hyperproliferative disorders ICOS, TSLP, IKZF3 MAPK1 858/4885MAPT 3569/4885ALDH1A1 863/4885
US-20080004308-A1 AZAINDOLE INHIBITORS OF AURORA KINASES AURKA, AURKC, AURKB MAPK1 786/4885MAPT 2145/4885ALDH1A1 1793/4885
US-20080306120-A1 Treating a solid tumor cancer and a hematological cancer by administering N'-{4-[4-(2-{3-[(dimethylamino)methyl]phenyl}-1H-pyrrolo[2,3-b]pyridin-4-yl)-1-ethyl-1H-pyrazol-3-yl]phenyl}-N,N-dimethylurea; antitumor, -carcinogenic, proliferative agents; antiinflammatory agents; autoimmune diseases; fungicides AURKA, AURKC, AURKB MAPK1 427/4885MAPT 2850/4885ALDH1A1 1043/4885

“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.