SCHEMBL406002

SCHEMBL406002

N#Cc1cc(F)c(F)cc1[N+](=O)[O-]

nearest known ligand 0.56

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
MAPT P10636 3/20 0.54
GRIA1 P42261 2/20 0.54
GRIA2 P42262 2/20 0.54
GRIA3 P42263 2/20 0.54
GRIA4 P48058 2/20 0.54
GRM6 O15303 1/20 0.54
CYP1A2 P05177 1/20 0.54
ALOX15 P16050 1/20 0.54
VCAM1 P19320 6/20 0.53
TDP1 Q9NUW8 2/20 0.53
POLB P06746 1/20 0.53
CYP2C9 P11712 1/20 0.53
HPGD P15428 1/20 0.53
APEX1 P27695 1/20 0.53
BLM P54132 1/20 0.53
ALDH1A1 P00352 2/20 0.42
HTT P42858 1/20 0.42
ATM Q13315 1/20 0.42
HIF1A Q16665 1/20 0.41
MEN1 O00255 2/20 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
SCHEMBL4614436 0.86 VCAM1 (0.47) MAPTGRIA1GRIA2GRIA3GRIA4
SCHEMBL25176657 0.85 MAPT (0.49) MAPTGRIA1GRIA2GRIA3GRIA4
SCHEMBL3294262 0.85 MAPT (0.49) MAPTGRIA1GRIA2GRIA3GRIA4
SCHEMBL10306700 0.85 VCAM1 (0.56) MAPTGRIA1GRIA2GRIA3GRIA4
SCHEMBL5281459 0.85 MAPT (0.49) MAPTGRIA1GRIA2GRIA3GRIA4
SCHEMBL28458967 0.85 TDP1 (0.51) MAPTGRIA1GRIA2GRIA3GRIA4
SCHEMBL34462079 0.81 MAPT (0.45) MAPTGRIA1GRIA2GRIA3GRIA4
SCHEMBL26426493 0.81 MAPT (0.45) MAPTGRIA1GRIA2GRIA3GRIA4
SCHEMBL16664635 0.81 MAPT (0.45) MAPTGRIA1GRIA2GRIA3GRIA4
SCHEMBL3293721 0.79 ALDH1A1 (0.47) MAPTGRIA1GRIA2GRIA3GRIA4

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
US-6545154-B2 Herbicides BAYER AKTIENGESELLSCHAFT (DE) 2003-04-08 US claimed
US-20030040626-A1 Method for the production of N-(5-amino-2-cyano-4-fluoro-phenyl)-sulphonamides and new intermediate products HUPPERTS ACHIM (DE) 2003-02-27 US claimed
EP-1003718-A1 METHOD FOR THE PRODUCTION OF N-(5-AMINO-2-CYANO-4-FLUORO-PHENYL)-SULPHONAMIDES AND NEW INTERMEDIATE PRODUCTS BAYER AG (DE) 2000-05-31 EP claimed
WO-1999005098-A1 METHOD FOR THE PRODUCTION OF N-(5-AMINO-2-CYANO-4-FLUORO-PHENYL)-SULPHONAMIDES AND NEW INTERMEDIATE PRODUCTS BAYER AKTIENGESELLSCHAFT (DE) 1999-02-04 WO claimed
JP-7070041-A None JP disclosed
US-20120065187-A1 HETEROCYCLIC INHIBITORS OF HISTAMINE RECEPTORS FOR THE TREATMENT OF DISEASE ALCON RESEARCH, LTD (US) 2012-03-15 US disclosed
US-20120065187-A1 HETEROCYCLIC INHIBITORS OF HISTAMINE RECEPTORS FOR THE TREATMENT OF DISEASE ALCON RESEARCH, LTD (US) 2012-03-15 US disclosed
US-20120065187-A1 HETEROCYCLIC INHIBITORS OF HISTAMINE RECEPTORS FOR THE TREATMENT OF DISEASE ALCON RESEARCH, LTD (US) 2012-03-15 US disclosed
US-20110257137-A1 HETEROCYCLIC INHIBITORS OF HISTAMINE RECEPTORS FOR THE TREATMENT OF DISEASE KALYPSYS, INC. (US) 2011-10-20 US disclosed
US-20110257137-A1 HETEROCYCLIC INHIBITORS OF HISTAMINE RECEPTORS FOR THE TREATMENT OF DISEASE KALYPSYS, INC. (US) 2011-10-20 US disclosed
US-20110257137-A1 HETEROCYCLIC INHIBITORS OF HISTAMINE RECEPTORS FOR THE TREATMENT OF DISEASE KALYPSYS, INC. (US) 2011-10-20 US disclosed
WO-2011112731-A2 HETEROCYCLIC INHIBITORS OF HISTAMINE RECEPTORS FOR THE TREATMENT OF DISEASE KALYPSYS, INC. (US) 2011-09-15 WO disclosed
WO-2010030785-A2 HETEROCYCLIC INHIBITORS OF HISTAMINE RECEPTORS FOR THE TREATMENT OF DISEASE KALYPSYS INC. (US) 2010-03-18 WO disclosed
EP-1003718-B1 METHOD FOR THE PRODUCTION OF N-(5-AMINO-2-CYANO-4-FLUORO-PHENYL)-SULPHONAMIDES BAYER CROPSCIENCE AG (DE) 2004-04-28 EP disclosed
US-6545154-B2 Herbicides BAYER AKTIENGESELLSCHAFT (DE) 2003-04-08 US disclosed
US-20030040626-A1 Method for the production of N-(5-amino-2-cyano-4-fluoro-phenyl)-sulphonamides and new intermediate products HUPPERTS ACHIM (DE) 2003-02-27 US disclosed
US-6310206-B1 2-AMINO-4,5-DIFLUORO-BENZONITRILE IS REACTED A SULPHONYL HALIDES; N-(2-CYANO-4,5-DIFLUORO-PHENYL)-SULPHONAMIDES (CLAIMED AS INTERMEDIATES) OBTAINED IN THE FIRST STEP ARE AMINATED WITH AMMONIA BAYER AKTIENGESELLSCHAFT (DE) 2001-10-30 US disclosed
EP-1003718-A1 METHOD FOR THE PRODUCTION OF N-(5-AMINO-2-CYANO-4-FLUORO-PHENYL)-SULPHONAMIDES AND NEW INTERMEDIATE PRODUCTS BAYER AG (DE) 2000-05-31 EP disclosed
WO-1999005098-A1 METHOD FOR THE PRODUCTION OF N-(5-AMINO-2-CYANO-4-FLUORO-PHENYL)-SULPHONAMIDES AND NEW INTERMEDIATE PRODUCTS BAYER AKTIENGESELLSCHAFT (DE) 1999-02-04 WO disclosed
JP-H0770041-A 3,4-DIFLUORO-6-NITROBENZONITRILE IHARA CHEM IND CO LTD 1995-03-14 JP 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-20120065187-A1 HETEROCYCLIC INHIBITORS OF HISTAMINE RECEPTORS FOR THE TREATMENT OF DISEASE HRH4, HRH3, HRH2 MAPT 2336/4885GRIA1 540/4885GRIA2 695/4885
US-20030040626-A1 Method for the production of N-(5-amino-2-cyano-4-fluoro-phenyl)-sulphonamides and new intermediate products PFAS, SRM, NISCH MAPT 3031/4885GRIA1 3848/4885GRIA2 3388/4885
US-20110257137-A1 HETEROCYCLIC INHIBITORS OF HISTAMINE RECEPTORS FOR THE TREATMENT OF DISEASE HRH4, HRH3, HRH2 MAPT 2336/4885GRIA1 540/4885GRIA2 695/4885

“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.