SCHEMBL1935934

SCHEMBL1935934

CCOc1c([N+](=O)[O-])cc(C(C)(C)C)cc1[N+](=O)[O-]

nearest known ligand 0.49

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 5/20 0.44
MAPT P10636 5/20 0.44
LMNA P02545 4/20 0.44
GPR35 Q9HC97 1/20 0.43
MAPK1 P28482 4/20 0.40
NPC1 O15118 2/20 0.40
RAB9A P51151 2/20 0.40
GLA P06280 1/20 0.40
CASP3 P42574 1/20 0.40
HTT P42858 1/20 0.40
SENP8 Q96LD8 1/20 0.40
SENP7 Q9BQF6 1/20 0.40
SENP6 Q9GZR1 1/20 0.40
TDP1 Q9NUW8 3/20 0.40
TSHR P16473 2/20 0.40
CYP3A4 P08684 1/20 0.39
GAA P10253 2/20 0.38
MEN1 O00255 2/20 0.38
KMT2A Q03164 2/20 0.38
RECQL P46063 1/20 0.38

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
SCHEMBL15851025 0.92 GPR35 (0.41) ALDH1A1MAPTLMNAGPR35MAPK1
SCHEMBL11241133 0.87 MAPT (0.47) ALDH1A1MAPTLMNAGPR35MAPK1
SCHEMBL13456552 0.87 ALDH1A1 (0.43) ALDH1A1MAPTLMNAGPR35MAPK1
SCHEMBL26218843 0.82 LMNA (0.49) ALDH1A1MAPTLMNAMAPK1NPC1
SCHEMBL8345656 0.82 GPR35 (0.44) ALDH1A1MAPTLMNAGPR35MAPK1
SCHEMBL8347607 0.81 CD69 (0.43) ALDH1A1MAPTLMNAGPR35MAPK1
SCHEMBL689862 0.80 ALDH1A1 (0.54) ALDH1A1MAPTLMNAGPR35MAPK1
SCHEMBL304765 0.80 TDP1 (0.49) ALDH1A1MAPTLMNAGPR35MAPK1
SCHEMBL8350127 0.80 GPR35 (0.41) ALDH1A1MAPTLMNAGPR35MAPK1
SCHEMBL8343511 0.79 GPR35 (0.41) ALDH1A1MAPTLMNAGPR35MAPK1

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 10 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-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
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
WO-2010026095-A1 NOVEL BENZAMIDES, PRODUCTION THEREOF, AND USE THEREOF AS MEDICAMENTS 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 500/4885MAPT 1806/4885LMNA 2583/4885
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 1231/4885MAPT 1554/4885LMNA 3495/4885
US-20120108572-A1 NOVEL BENZAMIDES, PRODUCTION THEREOF, AND USE THEREOF AS MEDICAMENTS HRH2, HRH1, HRH4 ALDH1A1 500/4885MAPT 1806/4885LMNA 2583/4885

“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.