SCHEMBL1724905

SCHEMBL1724905

CNc1cc(OCC(F)F)c(C(=O)O)cc1[N+](=O)[O-]

nearest known ligand 0.45

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
HCAR3 P49019 4/20 0.45
CDC25B P30305 1/20 0.44
MAPT P10636 2/20 0.42
MYC P01106 1/20 0.40
MAX P61244 1/20 0.40
AKR1C3 P42330 4/20 0.40
AKR1C2 P52895 4/20 0.40
AKR1C1 Q04828 2/20 0.39
HNF4A P41235 1/20 0.38
HTT P42858 1/20 0.38
GALR2 O43603 1/20 0.38
MITF O75030 1/20 0.38
ALDH1A1 P00352 1/20 0.38
LMNA P02545 1/20 0.38
POLB P06746 1/20 0.38
HSP90AA1 P07900 1/20 0.38
HPGD P15428 1/20 0.38
XBP1 P17861 1/20 0.38
CCR6 P51684 1/20 0.38
SMN1; SMN2 Q16637 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
SCHEMBL11951404 0.90 HTT (0.40) HCAR3CDC25BMYCMAXAKR1C3
SCHEMBL671042 0.86 ALDH1A1 (0.53) MAPTGALR2MITFALDH1A1LMNA
SCHEMBL1725574 0.83 PTGES (0.47) MAPTHTTALDH1A1LMNAHPGD
SCHEMBL27965077 0.81 MAPT (0.36) HCAR3CDC25BMAPTMYCMAX
SCHEMBL670299 0.81 LMNA (0.41) MAPTMYCMAXHNF4AALDH1A1
SCHEMBL1724987 0.80 HCAR3 (0.52) HCAR3CDC25BMAPTAKR1C3AKR1C2
SCHEMBL1726190 0.78 PTGES (0.44) ALDH1A1POLBSMN1; SMN2
SCHEMBL1726188 0.78 PTGES (0.44) ALDH1A1POLBSMN1; SMN2
SCHEMBL27965073 0.77 NPC1 (0.39) MAPTMYCMAXHTTLMNA
SCHEMBL16192722 0.76 HNF4A (0.41) HCAR3CDC25BMAPTHNF4AHTT

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8921405-B2 Compounds OREXO AB (SE) 2014-12-30 US disclosed
US-8921405-B2 Compounds OREXO AB (SE) 2014-12-30 US disclosed
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-2403852-B1 2-AMINOBENZIMIDAZOLE-5-CARBOXAMIDES AS ANTI-INFLAMMATORY AGENTS BOEHRINGER INGELHEIM INT (DE) 2014-10-29 EP disclosed
CN-102341395-B 3H-imidazo [4,5-c ] pyridine-6-carboxamides as anti-inflammatory agents BOEHRINGER INGELHEIM INT 2014-07-30 CN disclosed
US-20130303571-A1 NEW COMPOUNDS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2013-11-14 US disclosed
US-20130303571-A1 NEW COMPOUNDS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2013-11-14 US disclosed
US-20130303571-A1 NEW COMPOUNDS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2013-11-14 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-20120196897-A1 NEW COMPOUNDS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2012-08-02 US 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
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
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 (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-20120196897-A1 NEW COMPOUNDS MTX1, LTB4R, RDX HCAR3 146/4885CDC25B 1321/4885MAPT 4403/4885
US-20130303571-A1 NEW COMPOUNDS MTX1, LTB4R, RDX HCAR3 146/4885CDC25B 1321/4885MAPT 4403/4885
US-20100256188-A1 NEW COMPOUNDS MTX1, LTB4R, RDX HCAR3 146/4885CDC25B 1321/4885MAPT 4403/4885

“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.