SCHEMBL689741

SCHEMBL689741

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

nearest known ligand 0.42

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 2/20 0.42
TSHR P16473 1/20 0.42
TDP1 Q9NUW8 1/20 0.42
TPMT P51580 1/20 0.36
GAA P10253 2/20 0.36
MAPT P10636 2/20 0.36
MEN1 O00255 2/20 0.36
KMT2A Q03164 2/20 0.36
GPR35 Q9HC97 1/20 0.36
SRC P12931 1/20 0.34
SYK P43405 1/20 0.34
MAPK14 Q16539 1/20 0.34
VCAM1 P19320 1/20 0.34
TUBB4A P04350 1/20 0.34
TUBB P07437 1/20 0.34
TUBA3C P0DPH7 1/20 0.34
TUBA1B P68363 1/20 0.34
TUBA4A P68366 1/20 0.34
TUBB4B P68371 1/20 0.34
TUBB3 Q13509 1/20 0.34

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
SCHEMBL689347 0.84 ALDH1A1 (0.43) ALDH1A1TSHRTDP1TPMTGAA
SCHEMBL10320748 0.82 ALDH1A1 (0.44) ALDH1A1TSHRTDP1TPMTGAA
SCHEMBL16829353 0.82 ALDH1A1 (0.44) ALDH1A1TSHRTDP1TPMTGAA
SCHEMBL689050 0.82 ALDH1A1 (0.44) ALDH1A1TSHRTDP1TPMTGAA
SCHEMBL689862 0.81 ALDH1A1 (0.54) ALDH1A1TSHRTDP1TPMTMAPT
SCHEMBL689313 0.80 ALDH1A1 (0.46) ALDH1A1TSHRTDP1TPMTGAA
SCHEMBL15743701 0.80 MAPK14 (0.37) ALDH1A1SRCSYKMAPK14POLB
SCHEMBL689639 0.80 ALDH1A1 (0.43) ALDH1A1TSHRTDP1TPMTGAA
SCHEMBL1936804 0.80 CYP2C19 (0.50) ALDH1A1TSHRTDP1TPMTGAA
SCHEMBL690781 0.79 MAPK14 (0.38) ALDH1A1GAAMAPTMEN1KMT2A

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 14 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-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-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

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-20140187539-A1 NOVEL BENZAMIDES, PRODUCTION THEREOF, AND USE THEREOF AS MEDICAMENTS HRH2, HRH1, HRH4 ALDH1A1 500/4885TSHR 2391/4885TDP1 3840/4885
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 1231/4885TSHR 2304/4885TDP1 2516/4885
US-20120108572-A1 NOVEL BENZAMIDES, PRODUCTION THEREOF, AND USE THEREOF AS MEDICAMENTS HRH2, HRH1, HRH4 ALDH1A1 500/4885TSHR 2391/4885TDP1 3840/4885

“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.