SCHEMBL1978729

SCHEMBL1978729

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

nearest known ligand 0.47

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
KCNJ1 P48048 3/20 0.47
CYP2C19 P33261 1/20 0.45
LMNA P02545 2/20 0.44
CTSB P07858 1/20 0.42
SMN1; SMN2 Q16637 3/20 0.42
KMT2A Q03164 3/20 0.41
MEN1 O00255 2/20 0.41
CNR2 P34972 3/20 0.41
CNR1 P21554 2/20 0.41
ALDH1A1 P00352 4/20 0.41
MAPT P10636 2/20 0.41
POLB P06746 1/20 0.40
MCL1 Q07820 1/20 0.40
L3MBTL1 Q9Y468 1/20 0.40
HCRTR1 O43613 1/20 0.39
HCRTR2 O43614 1/20 0.39

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
SCHEMBL17145918 0.91 CNR2 (0.41) KCNJ1CYP2C19CNR2CNR1POLB
SCHEMBL14984899 0.83 CNR2 (0.53) LMNAKMT2AMEN1CNR2CNR1
SCHEMBL1977685 0.76 CYP2A13 (0.51) LMNASMN1; SMN2KMT2ACNR2CNR1
SCHEMBL1978582 0.75 MEN1 (0.50) KCNJ1CYP2C19LMNACTSBSMN1; SMN2
SCHEMBL8734794 0.73 PDK1 (0.40) ALDH1A1
SCHEMBL1980423 0.72 MEN1 (0.75) KCNJ1CYP2C19LMNACTSBSMN1; SMN2
SCHEMBL16198090 0.71 KCNMA1 (0.38) CYP2C19LMNAKMT2AMEN1ALDH1A1
SCHEMBL17145921 0.69 CYP2A13 (0.47) KCNJ1CYP2C19LMNACTSBSMN1; SMN2
SCHEMBL10714307 0.68 CYP2A13 (0.49) KCNJ1CYP2C19LMNACTSBSMN1; SMN2
SCHEMBL22121063 0.68 KDM4E (0.52) KCNJ1CYP2C19LMNACTSBSMN1; SMN2

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-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

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 KCNJ1 1187/4885CYP2C19 3923/4885LMNA 2636/4885
US-20130137680-A1 HETEROCYCLIC COMPOUNDS CONTAINING A PYRROLOPYRIDINE OR BENZIMIDAZOLE CORE PKD1, PAH, JAK2 KCNJ1 8/4885CYP2C19 27/4885LMNA 2649/4885

“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.