SCHEMBL906583

SCHEMBL906583

CC(=O)NCCNc1nc(NCc2cccc(Br)c2)ccc1[N+](=O)[O-]

nearest known ligand 0.55

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
MAPT P10636 3/20 0.55
SIRT5 Q9NXA8 3/20 0.52
ALOX5 P09917 1/20 0.43
ATG4B Q9Y4P1 1/20 0.41
ALDH1A1 P00352 1/20 0.39
PPIA P62937 1/20 0.38
EGFR P00533 2/20 0.37
IGF1R P08069 1/20 0.37
SCD O00767 1/20 0.37
ATM Q13315 1/20 0.37
MAPK1 P28482 1/20 0.36
PDCD1 Q15116 1/20 0.36
CD274 Q9NZQ7 1/20 0.36
TXNRD1 Q16881 1/20 0.36
LMNA P02545 1/20 0.36
RECQL P46063 1/20 0.36
KMT2A Q03164 1/20 0.36
SLC26A6 Q9BXS9 1/20 0.36

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
SCHEMBL1182286 0.89 MAPT (0.56) MAPTSIRT5ATG4BSCDMAPK1
SCHEMBL1182285 0.86 MAPT (0.53) MAPTSIRT5ATG4BALDH1A1SCD
SCHEMBL906408 0.83 MAPT (0.49) MAPTSIRT5SCD
SCHEMBL4384924 0.82 MAPT (0.54) MAPTSIRT5ALOX5ATG4BEGFR
SCHEMBL1183047 0.82 SIRT5 (0.52) MAPTSIRT5ALDH1A1MAPK1TXNRD1
SCHEMBL1181871 0.81 MAPT (0.47) MAPTSIRT5ALDH1A1SCDMAPK1
SCHEMBL1181660 0.80 SIRT5 (0.47) MAPTSIRT5ALDH1A1SCDLMNA
SCHEMBL1182738 0.79 SCD (0.48) MAPTSIRT5ALDH1A1SCD
SCHEMBL1182126 0.79 SIRT5 (0.50) MAPTSIRT5ATG4BALDH1A1SCD
SCHEMBL1181638 0.77 SIRT5 (0.45) MAPTSIRT5SCDKMT2A

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-8148376-B2 3, 4-dihydroquinoxalin-2(1H)-ones for use as stearoyl CoA desaturase inhibitors GILEAD SCIENCES, INC. (US) 2012-04-03 US disclosed
US-7893066-B2 N-[2-(6-{[(3,4-dichlorophenyl)methyl]amino}-2-(4-methoxyphenyl)-3-oxo-4-hydropyridino[2,3-b]pyrazin-4-yl)ethyl]acetamide derivatives; antidiabetic agents; abnormal lipid levels, obesity; cardiovascular, skin and metabolic disorders GILEAD PALO ALTO, INC. (US) 2011-02-22 US disclosed
EP-2276748-A1 BICYCLIC NITROGEN CONTAINING HETEROCYCLIC COMPOUNDS FOR USE AS STEAROYL COA DESATURASE INHIBITORS Gilead Sciences, Inc. (US) 2011-01-26 EP disclosed
US-20100204238-A1 BICYCLIC NITROGEN-CONTAINING HETEROCYCLIC COMPOUNDS FOR USE AS STEAROYL CoA DESATURASE INHIBITORS GILEAD PALO ALTO, INC. (US) 2010-08-12 US disclosed
US-7732453-B2 Pyrido[2,3-B] pyrazin-3(4H)-ones for use as stearoyl CoA desaturase inhibitors GILEAD PALO ALTO, INC. (US) 2010-06-08 US disclosed
WO-2009126123-A1 BICYCLIC NITROGEN CONTAINING HETEROCYCLIC COMPOUNDS FOR USE AS STEAROYL COA DESATURASE INHIBITORS CV THERAPEUTICS INC. (US) 2009-10-15 WO disclosed
US-20080255130-A1 N-[2-(6-{[(3,4-dichlorophenyl)methyl]amino}-2-(4-methoxyphenyl)-3-oxo-4-hydropyridino[2,3-b]pyrazin-4-yl)ethyl]acetamide derivatives; antidiabetic agents; abnormal lipid levels, obesity; cardiovascular, skin and metabolic disorders GILEAD PALO ALTO, INC. 2008-10-16 US disclosed
US-20080139570-A1 BICYCLIC NITROGEN-CONTAINING HETEROCYCLIC COMPOUNDS FOR USE AS STEAROYL CoA DESATURASE INHIBITORS GILEAD PALO ALTO, INC. 2008-06-12 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 (3 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-20100204238-A1 BICYCLIC NITROGEN-CONTAINING HETEROCYCLIC COMPOUNDS FOR USE AS STEAROYL CoA DESATURASE INHIBITORS SCD, SCD5, FASN MAPT 3727/4885SIRT5 334/4885ALOX5 71/4885
US-20080255130-A1 N-[2-(6-{[(3,4-dichlorophenyl)methyl]amino}-2-(4-methoxyphenyl)-3-oxo-4-hydropyridino[2,3-b]pyrazin-4-yl)ethyl]acetamide derivatives; antidiabetic agents; abnormal lipid levels, obesity; cardiovascular, skin and metabolic disorders SCD, SCD5, FASN MAPT 4376/4885SIRT5 382/4885ALOX5 113/4885
US-20080139570-A1 BICYCLIC NITROGEN-CONTAINING HETEROCYCLIC COMPOUNDS FOR USE AS STEAROYL CoA DESATURASE INHIBITORS SCD, SCD5, FASN MAPT 3727/4885SIRT5 334/4885ALOX5 71/4885

“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.