SCHEMBL3054835

SCHEMBL3054835

CC(C)c1cc(CCN)c([N+](=O)[O-])c(Cl)n1

nearest known ligand 0.32

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 3/20 0.32
NPC1 O15118 2/20 0.32
LMNA P02545 2/20 0.32
MAPT P10636 2/20 0.32
HTT P42858 2/20 0.32
RAB9A P51151 2/20 0.32
SMN1; SMN2 Q16637 2/20 0.32
TLR9 Q9NR96 2/20 0.32
TP53 P04637 1/20 0.32
HPGD P15428 1/20 0.32
XBP1 P17861 1/20 0.32
TSHR P16473 2/20 0.31
POLB P06746 2/20 0.30
MEN1 O00255 1/20 0.30
MAPK1 P28482 1/20 0.30
OPRD1 P41143 1/20 0.30
OPRK1 P41145 1/20 0.30
KMT2A Q03164 1/20 0.30
NPSR1 Q6W5P4 1/20 0.30
GPR55 Q9Y2T6 1/20 0.30

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
SCHEMBL3054833 0.72 PGK1 (0.41) ALDH1A1NPC1LMNAMAPTHTT
SCHEMBL3577096 0.68 ALDH1A1 (0.37) ALDH1A1NPC1LMNAMAPTHTT
SCHEMBL2932889 0.67 MGMT (0.37) ALDH1A1NPC1LMNAMAPTHTT
SCHEMBL6430296 0.67 S1PR4 (0.32) LMNAMAPTHTTPOLB
SCHEMBL22696464 0.66 GRIN2D (0.41) ALDH1A1NPC1LMNAMAPTHTT
Hydrochloric Acid SCHEMBL2926719 0.66 MGMT (0.36) ALDH1A1NPC1LMNAMAPTHTT
SCHEMBL11674497 0.65 POLB (0.35) ALDH1A1NPC1LMNAMAPTRAB9A
SCHEMBL8080508 0.64 POLB (0.36) ALDH1A1NPC1MAPTRAB9ATSHR
SCHEMBL28307337 0.63 HTT (0.30) MAPTHTTPOLB
SCHEMBL27309558 0.63 GRIN2D (0.32) ALDH1A1LMNAMAPTHTTTSHR

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1368342-B3 BENZIMIDAZOLE AND PYRIDYLIMIDAZOLE DERIVATIVES AS LIGANDS FOR GABA RECEPTORS NEUROGEN CORP (US) 2010-12-01 EP disclosed
US-20100267698-A1 Benzimidazole and Pyridylimidazole Derivatives NEUROGEN CORPORATION 2010-10-21 US disclosed
US-7642267-B2 Benzimidazole and pyridylimidazole derivatives NEUROGEN CORPORATION (US) 2010-01-05 US disclosed
US-20080227793-A1 Benzimidazole and Pyridylimidazole Derivatives NEUROGEN CORPORATION 2008-09-18 US disclosed
US-7300945-B2 Benzimidazole and pyridylimidazole derivatives NEUROGEN CORPORATION (US) 2007-11-27 US disclosed
US-20060025425-A1 Benzimidazole and pyridylimidazole derivatives NEUROGEN CORPORATION 2006-02-02 US disclosed
EP-1368342-B1 BENZIMIDAZOLE AND PYRIDYLIMIDAZOLE DERIVATIVES AS LIGANDS FOR GABA RECEPTORS NEUROGEN CORP (US) 2005-09-07 EP disclosed
US-6916819-B2 Benzimidazole and pyridylimidazole derivatives NEUROGEN CORPORATION (US) 2005-07-12 US disclosed
EP-1368342-A2 BENZIMIDAZOLE AND PYRIDYLIMIDAZOLE DERIVATIVES AS LIGANDS FOR GABA RECEPTORS NEUROGEN CORPORATION (US) 2003-12-10 EP disclosed
US-20030069257-A1 Benzimidazole and pyridylimidazole derivatives NEUROGEN CORPORATION 2003-04-10 US disclosed
WO-2002050062-A2 BENZIMIDAZOLE AND PYRIDYLIMIDAZOLE DERIVATIVES AS LIGANDS FOR GABA RECEPTORS NEUROGEN CORPORATION (US) 2002-06-27 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 (4 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-20100267698-A1 Benzimidazole and Pyridylimidazole Derivatives GABBR1, GABBR2, GABRA2 ALDH1A1 470/4885NPC1 1104/4885LMNA 2796/4885
US-20080227793-A1 Benzimidazole and Pyridylimidazole Derivatives GABBR1, GABBR2, GABRA2 ALDH1A1 470/4885NPC1 1104/4885LMNA 2796/4885
US-20060025425-A1 Benzimidazole and pyridylimidazole derivatives GABBR1, GABBR2, GABRA2 ALDH1A1 470/4885NPC1 1104/4885LMNA 2796/4885
US-20030069257-A1 Benzimidazole and pyridylimidazole derivatives GABBR1, GABRA1, GABBR2 ALDH1A1 220/4885NPC1 1039/4885LMNA 2370/4885

“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.