SCHEMBL1725199

SCHEMBL1725199

CNc1cc(N(Cl)C(=O)OC(C)(C)C)ccc1[N+](=O)[O-]

nearest known ligand 0.40

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
MAPT P10636 9/20 0.40
KMT2A Q03164 1/20 0.40
HCAR3 P49019 1/20 0.39
CYP1A2 P05177 2/20 0.39
CYP2C9 P11712 2/20 0.39
CYP2C19 P33261 2/20 0.39
ALDH1A1 P00352 1/20 0.39
HPGD P15428 1/20 0.39
HTT P42858 2/20 0.38
POLB P06746 1/20 0.38
NPSR1 Q6W5P4 3/20 0.37
ALOX5 P09917 1/20 0.37
LMNA P02545 1/20 0.34
CYP3A4 P08684 1/20 0.34
CYP2D6 P10635 1/20 0.34
GPR55 Q9Y2T6 1/20 0.34
CDC25B P30305 1/20 0.34
RXFP1 Q9HBX9 1/20 0.33
PDK1 Q15118 1/20 0.33
PDK2 Q15119 1/20 0.33

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
SCHEMBL1725909 0.82 HCAR3 (0.48) MAPTKMT2AHCAR3CYP1A2CYP2C9
SCHEMBL3101763 0.80 AAK1 (0.35) MAPTALDH1A1HPGDALOX5
SCHEMBL30288971 0.76 HCAR3 (0.50) MAPTKMT2AHCAR3CYP1A2CYP2C9
SCHEMBL7249303 0.74 NPSR1 (0.43) MAPTALDH1A1HTTNPSR1PDK1
SCHEMBL12207039 0.73 HTT (0.52) MAPTKMT2AHCAR3CYP1A2CYP2C9
SCHEMBL31033433 0.73 PDK2 (0.43) MAPTKMT2ALMNAPDK2
SCHEMBL27892114 0.73 AKR1B10 (0.43) MAPTHCAR3CYP1A2CYP2C9CYP2C19
SCHEMBL31365096 0.72 MAPT (0.53) MAPTKMT2ANPSR1ALOX5LMNA
SCHEMBL7111182 0.71 IDO1 (0.35) MAPTKMT2AHCAR3CYP1A2CYP2C9
SCHEMBL27399229 0.71 MAPT (0.43) MAPTKMT2ACYP1A2ALDH1A1POLB

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 7 patents. 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
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
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
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 MAPT 4403/4885KMT2A 3186/4885HCAR3 146/4885
US-20130303571-A1 NEW COMPOUNDS MTX1, LTB4R, RDX MAPT 4403/4885KMT2A 3186/4885HCAR3 146/4885
US-20100256188-A1 NEW COMPOUNDS MTX1, LTB4R, RDX MAPT 4403/4885KMT2A 3186/4885HCAR3 146/4885

“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.