SCHEMBL691025

SCHEMBL691025

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

nearest known ligand 0.59

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
TDP1 Q9NUW8 4/20 0.59
ALDH1A1 P00352 4/20 0.59
CYP3A4 P08684 3/20 0.59
TSHR P16473 3/20 0.59
HPGD P15428 1/20 0.59
ALOX15 P16050 1/20 0.59
HIF1A Q16665 1/20 0.59
TXNRD1 Q16881 1/20 0.59
TXNRD3 Q86VQ6 1/20 0.59
TXNRD2 Q9NNW7 1/20 0.59
MAPK1 P28482 2/20 0.51
LMNA P02545 3/20 0.50
PTPN5 P54829 1/20 0.50
GAA P10253 1/20 0.50
MAPT P10636 7/20 0.47
KIF11 P52732 1/20 0.46
NPSR1 Q6W5P4 1/20 0.46
TPMT P51580 1/20 0.45
HTT P42858 1/20 0.44
SMN1; SMN2 Q16637 1/20 0.44

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
SCHEMBL15851030 0.92 TDP1 (0.51) TDP1ALDH1A1CYP3A4TSHRHPGD
SCHEMBL10675000 0.90 TDP1 (0.53) TDP1ALDH1A1CYP3A4TSHRHPGD
SCHEMBL8162628 0.89 TDP1 (0.60) TDP1ALDH1A1CYP3A4TSHRHPGD
SCHEMBL18609593 0.86 MAPT (0.49) TDP1ALDH1A1CYP3A4TSHRHPGD
SCHEMBL13456543 0.86 ALDH1A1 (0.49) TDP1ALDH1A1CYP3A4TSHRHPGD
SCHEMBL690193 0.86 ALDH1A1 (0.43) TDP1ALDH1A1CYP3A4TSHRHPGD
SCHEMBL11814312 0.85 ALDH1A1 (0.63) TDP1ALDH1A1CYP3A4TSHRHPGD
SCHEMBL18610099 0.85 TDP1 (0.47) TDP1ALDH1A1CYP3A4TSHRHPGD
SCHEMBL11748972 0.85 ALDH1A1 (0.47) TDP1ALDH1A1CYP3A4TSHRHPGD
SCHEMBL14380437 0.83 TDP1 (0.46) TDP1ALDH1A1CYP3A4TSHRHPGD

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
CN-110054577-B Compound containing urea and thiourea structure, synthetic method and application thereof 中国医学科学院放射医学研究所 2021-09-10 CN 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-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
WO-2010026095-A1 NOVEL BENZAMIDES, PRODUCTION THEREOF, AND USE THEREOF AS MEDICAMENTS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2010-03-11 WO disclosed
US-7279475-B2 Fluorinated di-aryl urea compounds BOEHRINGER INGELHEIM PHARMACEUTICALS, INC. (US) 2007-10-09 US disclosed
EP-1549621-A1 FLUORINATED PHENYL-NAPHTHALENYL-UREA COMPOUNDS AS INHIBITORS OF CYTOKINES INVOLVED IN INFLAMMATORY PROCESSES BOEHRINGER INGELHEIM PHARMACEUTICALS INC. (US) 2005-07-06 EP disclosed
US-6872726-B2 Fluorinated di-aryl urea compounds BOEHRINGER INGELHEIM PHARMACEUTICALS INC. (US) 2005-03-29 US disclosed
US-20050032797-A1 Fluorinated di-aryl urea compounds BOEHRINGER INGELHEIM PHARMACEUTICALS, INC. (US) 2005-02-10 US disclosed
US-20040077647-A1 Cytokine inhibitors, antiinflammatory agents BOEHRINGER INGELHEIM PHARMACEUTICALS, INC. 2004-04-22 US disclosed
WO-2004014870-A1 FLUORINATED PHENYL-NAPHTHALENYL-UREA COMPOUNDS AS INHIBITORS OF CYTOKINES INVOLVED IN INFLAMMATORY PROCESSES BOEHRINGER INGELHEIM PHARMACEUTICALS, INC. (US) 2004-02-19 WO disclosed
US-5144076-A Preparation of 3,5-diamino benzotrifluoride OCCIDENTAL CHEMICAL CORPORATION (US) 1992-09-01 US disclosed
EP-0484767-A1 Preparation of 3,5-diamino benzotrifluoride OCCIDENTAL CHEMICAL CORPORATION (US) 1992-05-13 EP disclosed
US-4195037-A 4-Alkoxy-3,5-diamino-α,α,α-trifluoromethyl-benzene and manufacture thereof and hardener for polyurethane elastomer thereof IHARA CHEMICAL INDUSTRY CO., LTD. (JP) 1980-03-25 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 (5 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-20040077647-A1 Cytokine inhibitors, antiinflammatory agents IL1B, IL1A, TNF TDP1 3795/4885ALDH1A1 252/4885CYP3A4 1837/4885
US-20050032797-A1 Fluorinated di-aryl urea compounds IL1B, MPO, IL1A TDP1 3034/4885ALDH1A1 338/4885CYP3A4 811/4885
US-20140187539-A1 NOVEL BENZAMIDES, PRODUCTION THEREOF, AND USE THEREOF AS MEDICAMENTS HRH2, HRH1, HRH4 TDP1 3840/4885ALDH1A1 500/4885CYP3A4 85/4885
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 TDP1 2516/4885ALDH1A1 1231/4885CYP3A4 2473/4885
US-20120108572-A1 NOVEL BENZAMIDES, PRODUCTION THEREOF, AND USE THEREOF AS MEDICAMENTS HRH2, HRH1, HRH4 TDP1 3840/4885ALDH1A1 500/4885CYP3A4 85/4885

“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.