SCHEMBL1979111

SCHEMBL1979111

COC(=O)c1ccc([N+](=O)[O-])c(NCCCNC(=O)OC(C)(C)C)c1

nearest known ligand 0.47

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 6/20 0.47
BRD4 O60885 1/20 0.47
MAPT P10636 5/20 0.45
VCAM1 P19320 1/20 0.45
THRB P10828 1/20 0.45
RAB9A P51151 2/20 0.43
PKM P14618 2/20 0.43
PTGER4 P35408 1/20 0.43
SIRT5 Q9NXA8 1/20 0.43
NPC1 O15118 1/20 0.43
CRHBP P24387 1/20 0.43
CRHR2 Q13324 1/20 0.43
HTT P42858 3/20 0.43
LMNA P02545 2/20 0.43
HCAR3 P49019 3/20 0.42
MEN1 O00255 1/20 0.42
GAA P10253 1/20 0.42
KMT2A Q03164 1/20 0.42
HPGD P15428 1/20 0.42
NPSR1 Q6W5P4 1/20 0.42

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
SCHEMBL29155054 0.97 BRD4 (0.48) ALDH1A1BRD4MAPTVCAM1RAB9A
SCHEMBL30163681 0.97 BRD4 (0.48) ALDH1A1BRD4MAPTVCAM1RAB9A
SCHEMBL1062316 0.94 MAPT (0.47) ALDH1A1BRD4MAPTVCAM1RAB9A
SCHEMBL5243838 0.90 HCAR3 (0.54) ALDH1A1BRD4MAPTTHRBSIRT5
SCHEMBL29154754 0.88 HCAR3 (0.54) ALDH1A1BRD4MAPTVCAM1THRB
SCHEMBL14981761 0.86 KAT2B (0.58) ALDH1A1BRD4MAPTTHRBSIRT5
SCHEMBL2245654 0.85 MAPT (0.56) ALDH1A1MAPTVCAM1RAB9APKM
SCHEMBL19058450 0.84 HCAR3 (0.52) ALDH1A1MAPTRAB9ANPC1LMNA
SCHEMBL1497352 0.83 AR (0.49) ALDH1A1BRD4VCAM1RAB9ALMNA
SCHEMBL8193550 0.83 SIRT5 (0.47) ALDH1A1BRD4MAPTTHRBSIRT5

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2509979-B1 HETEROCYCLIC COMPOUNDS CONTAINING A PYRROLOPYRIDINE OR BENZIMIDAZOLE CORE BOEHRINGER INGELHEIM INT (DE) 2016-05-25 EP disclosed
EP-2509979-B1 HETEROCYCLIC COMPOUNDS CONTAINING A PYRROLOPYRIDINE OR BENZIMIDAZOLE CORE BOEHRINGER INGELHEIM INT (DE) 2016-05-25 EP disclosed
US-9073926-B2 Heterocyclic compounds containing a pyrrolopyridine or benzimidazole core BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2015-07-07 US disclosed
US-9073926-B2 Heterocyclic compounds containing a pyrrolopyridine or benzimidazole core BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2015-07-07 US disclosed
US-20130137680-A1 HETEROCYCLIC COMPOUNDS CONTAINING A PYRROLOPYRIDINE OR BENZIMIDAZOLE CORE BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2013-05-30 US disclosed
US-20130137680-A1 HETEROCYCLIC COMPOUNDS CONTAINING A PYRROLOPYRIDINE OR BENZIMIDAZOLE CORE BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2013-05-30 US disclosed
EP-2509979-A1 HETEROCYCLIC COMPOUNDS CONTAINING A PYRROLOPYRIDINE OR BENZIMIDAZOLE CORE Boehringer Ingelheim International GmbH (DE) 2012-10-17 EP disclosed
WO-2011071725-A1 HETEROCYCLIC COMPOUNDS CONTAINING A PYRROLOPYRIDINE OR BENZIMIDAZOLE CORE BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2011-06-16 WO disclosed
WO-2011071725-A1 HETEROCYCLIC COMPOUNDS CONTAINING A PYRROLOPYRIDINE OR BENZIMIDAZOLE CORE BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2011-06-16 WO disclosed
US-7816539-B2 Derivatives of benzimidazole and imidazo-pyridine and their use as medicaments IPSEN PHARMA S.A.S. (FR) 2010-10-19 US disclosed
US-20090270372-A1 NOVEL DERIVATIVES OF BENZIMIDAZOLE AND IMIDAZO-PYRIDINE AND THEIR USE AS MEDICAMENTS SOCIETE DE CONSEILS DE RECHERCHES ET (FR) 2009-10-29 US disclosed
US-7501524-B2 Derivatives of benzimidazole and imidazo-pyridine and their use as medicaments SOCIETE DE CONSEILS DE RECHERCHES ET D'APPLICATIONS SCIENTIFIQUES (S.C.R.A.S.) (FR) 2009-03-10 US disclosed
US-7501525-B2 Derivatives of benzimidazole and their use as medicaments SOCIETE DE CONSEILS DE RECHERCHES ET D'APPLICATIONS SCIENTIFIQUES (S.C.R.A.S.) (FR) 2009-03-10 US disclosed
US-20080139619-A1 Novel derivatives of benzimidazale and imidazo-pyridine and their use as medicaments SOCIETE DE CONSEILS DE RECHERCHES ET D'APPLICATIONS (S.C.R.A.S.) 2008-06-12 US disclosed
US-7355052-B2 Benzimidazole and imidazopyridine derivatives and use thereof as a medicament SOCIETE DE CONSEILS DE RECHERCHES ET D'APPLICATIONS SCIENTIFIQUES (S.C.R.A.S.) (FR) 2008-04-08 US disclosed
US-20050267147-A1 Novel benzimidazole and imidazopyridine derivatives and use thereof as a medicament IPSEN PHARMA S.A.S. (FR) 2005-12-01 US disclosed
US-20050065179-A1 Novel derivatives of benzimidazole and imidazo-pyridine and their use as medicaments IPSEN PHARMA S.A.S. (FR) 2005-03-24 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-20090270372-A1 NOVEL DERIVATIVES OF BENZIMIDAZOLE AND IMIDAZO-PYRIDINE AND THEIR USE AS MEDICAMENTS MC4R, MC3R, MC1R ALDH1A1 2349/4885BRD4 21/4885MAPT 2697/4885
US-20050065179-A1 Novel derivatives of benzimidazole and imidazo-pyridine and their use as medicaments MC1R, MC4R, MC3R ALDH1A1 1503/4885BRD4 94/4885MAPT 1723/4885
US-20050267147-A1 Novel benzimidazole and imidazopyridine derivatives and use thereof as a medicament MC4R, MC1R, MC5R ALDH1A1 1051/4885BRD4 86/4885MAPT 1838/4885
US-20080139619-A1 Novel derivatives of benzimidazale and imidazo-pyridine and their use as medicaments MC4R, MC1R, MC3R ALDH1A1 2308/4885BRD4 18/4885MAPT 3226/4885
US-20130137680-A1 HETEROCYCLIC COMPOUNDS CONTAINING A PYRROLOPYRIDINE OR BENZIMIDAZOLE CORE PKD1, PAH, JAK2 ALDH1A1 249/4885BRD4 14/4885MAPT 3303/4885

“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.