SCHEMBL1727199

SCHEMBL1727199

CNc1cc(F)c(C(=O)N[C@H]2CC[C@H](C(F)(F)F)CC2)cc1[N+](=O)[O-]

nearest known ligand 0.45

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 1/20 0.45
HPGD P15428 1/20 0.39
PTGES O14684 4/20 0.38
SCN9A Q15858 4/20 0.37
MITF O75030 1/20 0.36
HCAR3 P49019 2/20 0.36
CDC25B P30305 1/20 0.36
POLB P06746 1/20 0.36
TAS1R3 Q7RTX0 1/20 0.35
TAS1R1 Q7RTX1 1/20 0.35
TAS1R2 Q8TE23 1/20 0.35

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
SCHEMBL1727200 1.00 ALDH1A1 (0.45) ALDH1A1HPGDPTGESSCN9AMITF
SCHEMBL9947086 0.91 ALDH1A1 (0.46) ALDH1A1HPGDMITFHCAR3CDC25B
SCHEMBL9897509 0.88 ALDH1A1 (0.49) ALDH1A1HPGDPTGESMITF
SCHEMBL9897513 0.88 ALDH1A1 (0.49) ALDH1A1HPGDPTGESMITF
SCHEMBL9944736 0.88 ALDH1A1 (0.47) ALDH1A1HPGDHCAR3CDC25BPOLB
SCHEMBL10170837 0.84 ALDH1A1 (0.46) ALDH1A1HPGDPTGESSCN9AMITF
SCHEMBL11970152 0.84 ALDH1A1 (0.46) ALDH1A1HPGDPTGESSCN9AMITF
SCHEMBL9899508 0.83 PTGES (0.44) ALDH1A1PTGESMITFHCAR3CDC25B
SCHEMBL27924938 0.83 ALDH1A1 (0.40) ALDH1A1PTGESMITFHCAR3CDC25B
SCHEMBL9899506 0.83 PTGES (0.44) ALDH1A1PTGESMITFHCAR3CDC25B

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 21 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8921405-B2 Compounds OREXO AB (SE) 2014-12-30 US disclosed
EP-2403852-B1 2-AMINOBENZIMIDAZOLE-5-CARBOXAMIDES AS ANTI-INFLAMMATORY AGENTS BOEHRINGER INGELHEIM INT (DE) 2014-10-29 EP disclosed
EP-2606036-B1 2-ANILINOBENZIMIDAZOLE-6-CARBOXAMIDES AS ANTI-INFLAMMATORY AGENTS BOEHRINGER INGELHEIM INT (DE) 2014-10-08 EP disclosed
EP-2606036-B1 2-ANILINOBENZIMIDAZOLE-6-CARBOXAMIDES AS ANTI-INFLAMMATORY AGENTS BOEHRINGER INGELHEIM INT (DE) 2014-10-08 EP disclosed
US-8759537-B2 3H-imidazo [4, 5-C] pyridine-6-carboxamides as anti-inflammatory agents BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2014-06-24 US disclosed
US-8759537-B2 3H-imidazo [4, 5-C] pyridine-6-carboxamides as anti-inflammatory agents BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2014-06-24 US disclosed
US-8674113-B2 Compounds BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2014-03-18 US disclosed
US-8674113-B2 Compounds BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2014-03-18 US disclosed
US-20130303571-A1 NEW COMPOUNDS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2013-11-14 US disclosed
US-20120214786-A1 NEW COMPOUNDS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2012-08-23 US disclosed
US-20120196897-A1 NEW COMPOUNDS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2012-08-02 US disclosed
US-20120196897-A1 NEW COMPOUNDS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2012-08-02 US disclosed
US-20120149676-A1 NOVEL COMPOUNDS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2012-06-14 US disclosed
US-20120149676-A1 NOVEL COMPOUNDS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2012-06-14 US disclosed
WO-2012076673-A1 6-AMINO-2-PHENYLAMINO-1H-BENZIMIDAZOLE-5-CARBOXAMIDE- DERIVATIVES AND THEIR USE AS MICROSOMAL PROSTAGLANDIN E2 SYNTHASE-1 INHIBITORS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2012-06-14 WO disclosed
WO-2012022793-A1 NEW COMPOUNDS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2012-02-23 WO disclosed
EP-2403852-A1 3H-IMIDAZO [4, 5 -C]PYRIDINE- 6 -CARBOXAMIDES AS ANTI- INFLAMMATORY AGENTS Boehringer Ingelheim International GmbH (DE) 2012-01-11 EP disclosed
US-20100256188-A1 NEW COMPOUNDS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2010-10-07 US disclosed
US-20100256188-A1 NEW COMPOUNDS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2010-10-07 US disclosed
WO-2010100249-A1 3H-IMIDAZO [4, 5 -C] PYRIDINE- 6 -CARBOXAMIDES AS ANTI- INFLAMMATORY AGENTS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2010-09-10 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 (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-20120196897-A1 NEW COMPOUNDS MTX1, LTB4R, RDX ALDH1A1 1761/4885HPGD 2331/4885PTGES 307/4885
US-20120149676-A1 NOVEL COMPOUNDS PTGS1, PTGER1, PTGES ALDH1A1 126/4885HPGD 20/4885PTGES 3/4885
US-20120214786-A1 NEW COMPOUNDS PTGER1, PTGS1, PTGES ALDH1A1 184/4885HPGD 16/4885PTGES 3/4885
US-20130303571-A1 NEW COMPOUNDS MTX1, LTB4R, RDX ALDH1A1 1761/4885HPGD 2331/4885PTGES 307/4885
US-20100256188-A1 NEW COMPOUNDS MTX1, LTB4R, RDX ALDH1A1 1761/4885HPGD 2331/4885PTGES 307/4885

“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.