SCHEMBL690193

SCHEMBL690193

COc1c([N+](=O)[O-])cc(C(F)(F)C(F)(F)F)cc1[N+](=O)[O-]

nearest known ligand 0.43

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 6/20 0.43
TDP1 Q9NUW8 5/20 0.43
TSHR P16473 3/20 0.43
CYP3A4 P08684 3/20 0.43
ALOX15 P16050 2/20 0.43
HPGD P15428 1/20 0.43
HIF1A Q16665 1/20 0.43
TXNRD1 Q16881 1/20 0.43
TXNRD3 Q86VQ6 1/20 0.43
TXNRD2 Q9NNW7 1/20 0.43
TPMT P51580 1/20 0.43
MEN1 O00255 1/20 0.41
KMT2A Q03164 1/20 0.41
GPR35 Q9HC97 1/20 0.40
MAPK1 P28482 1/20 0.39
LMNA P02545 2/20 0.38
GAA P10253 1/20 0.38
MAPT P10636 4/20 0.37
SMN1; SMN2 Q16637 1/20 0.37
PTPN5 P54829 1/20 0.37

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
SCHEMBL15086938 0.87 TPMT (0.40) ALDH1A1TDP1TSHRCYP3A4ALOX15
SCHEMBL691025 0.86 TDP1 (0.59) ALDH1A1TDP1TSHRCYP3A4ALOX15
SCHEMBL22927059 0.80 TSHR (0.47) ALDH1A1TDP1TSHRCYP3A4ALOX15
SCHEMBL689862 0.80 ALDH1A1 (0.54) ALDH1A1TDP1TSHRCYP3A4ALOX15
SCHEMBL15851030 0.79 TDP1 (0.51) ALDH1A1TDP1TSHRCYP3A4ALOX15
SCHEMBL5623337 0.79 ALDH1A1 (0.49) ALDH1A1TDP1TSHRCYP3A4MEN1
SCHEMBL10675000 0.77 TDP1 (0.53) ALDH1A1TDP1TSHRCYP3A4ALOX15
SCHEMBL9963468 0.76 TPMT (0.49) ALDH1A1TDP1TSHRCYP3A4ALOX15
SCHEMBL8162628 0.76 TDP1 (0.60) ALDH1A1TDP1TSHRCYP3A4ALOX15
SCHEMBL4036164 0.75 GPR35 (0.46) ALDH1A1TDP1TSHRCYP3A4ALOX15

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8946438-B2 Benzamides, production thereof, and use thereof as medicaments BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2015-02-03 US disclosed
US-8946438-B2 Benzamides, production thereof, and use thereof as medicaments BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2015-02-03 US disclosed
US-20140187539-A1 NOVEL BENZAMIDES, PRODUCTION THEREOF, AND USE THEREOF AS MEDICAMENTS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2014-07-03 US disclosed
US-20140187539-A1 NOVEL BENZAMIDES, PRODUCTION THEREOF, AND USE THEREOF AS MEDICAMENTS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2014-07-03 US disclosed
US-8735579-B2 Benzamides, production thereof, and use thereof as medicaments BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2014-05-27 US disclosed
US-8735579-B2 Benzamides, production thereof, and use thereof as medicaments BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2014-05-27 US disclosed
EP-2331506-B1 NOVEL BENZAMIDES, PRODUCTION THEREOF, AND USE THEREOF AS MEDICAMENTS BOEHRINGER INGELHEIM INT (DE) 2013-07-03 EP disclosed
US-20120108572-A1 NOVEL BENZAMIDES, PRODUCTION THEREOF, AND USE THEREOF AS MEDICAMENTS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2012-05-03 US disclosed
US-20120108572-A1 NOVEL BENZAMIDES, PRODUCTION THEREOF, AND USE THEREOF AS MEDICAMENTS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2012-05-03 US disclosed
EP-2323980-B1 7-(PIPERAZINE-1-YMETHYL)-1H-INDOLE-2-CARBOXYLIC ACID (PHENYL)-AMIDE DERIVATIVES AND ALLIED COMPOUNDS AS P38 MAP KINASE INHIBITORS FOR THE TREATMENT OF RESPIRATORY DISEASES BOEHRINGER INGELHEIM INT (DE) 2012-02-29 EP disclosed
US-20110269737-A1 7-(Piperazine-1-Ymethyl)-1H-Indole-2-Carboxylic Acid (Phenyl)-Amide Derivatives and Allied Compounds as P38 Map Kinase Inhibitors for the Treatment of Respiratory Diseases BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2011-11-03 US disclosed
US-20110269737-A1 7-(Piperazine-1-Ymethyl)-1H-Indole-2-Carboxylic Acid (Phenyl)-Amide Derivatives and Allied Compounds as P38 Map Kinase Inhibitors for the Treatment of Respiratory Diseases BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2011-11-03 US disclosed
EP-2331506-A1 NOVEL BENZAMIDES, PRODUCTION THEREOF, AND USE THEREOF AS MEDICAMENTS Boehringer Ingelheim International GmbH (DE) 2011-06-15 EP disclosed
EP-2323980-A1 7-(PIPERAZINE-1-YMETHYL)-1H-INDOLE-2-CARBOXYLIC ACID (PHENYL)-AMIDE DERIVATIVES AND ALLIED COMPOUNDS AS P38 MAP KINASE INHIBITORS FOR THE TREATMENT OF RESPIRATORY DISEASES Boehringer Ingelheim International GmbH (DE) 2011-05-25 EP disclosed
WO-2010026095-A1 NOVEL BENZAMIDES, PRODUCTION THEREOF, AND USE THEREOF AS MEDICAMENTS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2010-03-11 WO disclosed
WO-2010026096-A1 7-(PIPERAZINE-1-YMETHYL)-1H-INDOLE-2-CARBOXYLIC ACID (PHENYL)-AMIDE DERIVATIVES AND ALLIED COMPOUNDS AS P38 MAP KINASE INHIBITORS FOR THE TREATMENT OF RESPIRATORY DISEASES BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2010-03-11 WO disclosed
US-6376710-B2 INSECTICIDES, NEMATODICIDES, MITICIDES SUMITOMO CHEMICAL CO., LTD. (JP) 2002-04-23 US disclosed
US-20010041740-A1 Amidine compounds and their use as pesticides SUMITOMO CHEMICAL COMPANY LIMITED (JP) 2001-11-15 US disclosed
EP-1138668-A2 Amidine compounds and their use as pesticides SUMITOMO CHEMICAL COMPANY, LIMITED (JP) 2001-10-04 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 (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-20140187539-A1 NOVEL BENZAMIDES, PRODUCTION THEREOF, AND USE THEREOF AS MEDICAMENTS HRH2, HRH1, HRH4 ALDH1A1 500/4885TDP1 3840/4885TSHR 2391/4885
US-20110269737-A1 7-(Piperazine-1-Ymethyl)-1H-Indole-2-Carboxylic Acid (Phenyl)-Amide Derivatives and Allied Compounds as P38 Map Kinase Inhibitors for the Treatment of Respiratory Diseases MAPKAPK2, MAPKAPK5, MAPK7 ALDH1A1 1231/4885TDP1 2516/4885TSHR 2304/4885
US-20010041740-A1 Amidine compounds and their use as pesticides DDT, CNR1, PRMT1 ALDH1A1 1367/4885TDP1 1079/4885TSHR 459/4885
US-20120108572-A1 NOVEL BENZAMIDES, PRODUCTION THEREOF, AND USE THEREOF AS MEDICAMENTS HRH2, HRH1, HRH4 ALDH1A1 500/4885TDP1 3840/4885TSHR 2391/4885

“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.