SCHEMBL1978582

SCHEMBL1978582

Nc1c(CN2CCOCC2)cc(Cl)cc1[N+](=O)[O-]

nearest known ligand 0.51

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
MEN1 O00255 2/20 0.50
KMT2A Q03164 2/20 0.50
CTSB P07858 1/20 0.48
SMN1; SMN2 Q16637 3/20 0.47
MAPT P10636 3/20 0.47
LMNA P02545 2/20 0.47
ALDH1A1 P00352 2/20 0.47
KCNJ1 P48048 1/20 0.47
CYP2A13 Q16696 3/20 0.46
CYP2C19 P33261 1/20 0.46
POLB P06746 2/20 0.45
MCL1 Q07820 1/20 0.45
L3MBTL1 Q9Y468 1/20 0.45
CDK1 P06493 1/20 0.41
CCNB1 P14635 1/20 0.41
KDM4E B2RXH2 1/20 0.40
HIF1A Q16665 1/20 0.40

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
SCHEMBL17145921 0.88 CYP2A13 (0.47) MEN1KMT2ACTSBSMN1; SMN2MAPT
SCHEMBL1980423 0.81 MEN1 (0.75) MEN1KMT2ACTSBSMN1; SMN2MAPT
SCHEMBL1980505 0.79 CYP2A13 (0.54) MAPTLMNACYP2A13L3MBTL1CDK1
SCHEMBL14984901 0.76 CYP2A13 (0.51) MEN1KMT2AMAPTLMNACYP2A13
SCHEMBL1978729 0.75 KCNJ1 (0.47) MEN1KMT2ACTSBSMN1; SMN2MAPT
SCHEMBL10714307 0.74 CYP2A13 (0.49) MEN1KMT2ACTSBSMN1; SMN2MAPT
SCHEMBL22121063 0.73 KDM4E (0.52) MEN1KMT2ACTSBSMN1; SMN2MAPT
SCHEMBL1645661 0.72 ALDH1A1 (0.41) MEN1KMT2ACTSBMAPTLMNA
SCHEMBL9008678 0.72 ACHE (0.65) MEN1KMT2ACTSBSMN1; SMN2MAPT
SCHEMBL29947806 0.71 ALDH1A1 (0.65) MEN1KMT2ACTSBSMN1; SMN2MAPT

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 14 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-9150577-B2 Heterocyclic compounds containing an indole core BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2015-10-06 US 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
US-20130109679-A1 HETEROCYCLIC COMPOUNDS CONTAINING AN INDOLE CORE BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2013-05-02 US disclosed
EP-2509979-A1 HETEROCYCLIC COMPOUNDS CONTAINING A PYRROLOPYRIDINE OR BENZIMIDAZOLE CORE Boehringer Ingelheim International GmbH (DE) 2012-10-17 EP disclosed
EP-2509980-A1 HETEROCYCLIC COMPOUNDS CONTAINING AN INDOLE 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-2011071716-A1 HETEROCYCLIC COMPOUNDS CONTAINING AN INDOLE CORE BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2011-06-16 WO disclosed
WO-2011071716-A1 HETEROCYCLIC COMPOUNDS CONTAINING AN INDOLE 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

Patent text — is the patent's own abstract consistent with the prediction?

For each of this compound's patents that has machine-readable text (2 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-20130109679-A1 HETEROCYCLIC COMPOUNDS CONTAINING AN INDOLE CORE BRSK2, RPS6KA2, RPS6KB2 MEN1 3774/4885KMT2A 3498/4885CTSB 2790/4885
US-20130137680-A1 HETEROCYCLIC COMPOUNDS CONTAINING A PYRROLOPYRIDINE OR BENZIMIDAZOLE CORE PKD1, PAH, JAK2 MEN1 1279/4885KMT2A 2584/4885CTSB 3154/4885

“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.