SCHEMBL4122712

SCHEMBL4122712

O=[N+]([O-])c1ccccc1NCCc1ccccn1

nearest known ligand 0.73

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
PKM P14618 3/20 0.73
MAPT P10636 4/20 0.68
LMNA P02545 3/20 0.68
ALDH1A1 P00352 5/20 0.58
KAT2B Q92831 2/20 0.55
NPC1 O15118 3/20 0.55
RAB9A P51151 2/20 0.55
SMN1; SMN2 Q16637 1/20 0.55
CYP1A2 P05177 1/20 0.53
CTSB P07858 1/20 0.50
HRH3 Q9Y5N1 1/20 0.47
KDM4E B2RXH2 2/20 0.47
TAAR1 Q96RJ0 1/20 0.46
ALOX15 P16050 1/20 0.46
HTT P42858 1/20 0.46

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
SCHEMBL7322890 0.85 CTSB (0.66) PKMMAPTLMNAALDH1A1KAT2B
SCHEMBL11617823 0.82 NPC1 (0.62) PKMMAPTLMNANPC1RAB9A
SCHEMBL18292718 0.80 PKM (0.61) PKMMAPTLMNAALDH1A1NPC1
SCHEMBL6198859 0.79 KAT2B (0.80) MAPTLMNAALDH1A1KAT2BNPC1
SCHEMBL27583332 0.78 PKM (0.54) PKMMAPTLMNAALDH1A1KAT2B
SCHEMBL4935836 0.78 MAPT (0.49) PKMMAPTLMNAALDH1A1KAT2B
SCHEMBL103245 0.77 KMT2A (0.63) PKMMAPTKAT2BNPC1RAB9A
SCHEMBL4843988 0.77 ALDH1A1 (0.61) PKMMAPTLMNAALDH1A1NPC1
SCHEMBL6793640 0.77 ALDH1A1 (0.70) PKMMAPTLMNAALDH1A1NPC1
SCHEMBL4844382 0.77 ALDH1A1 (0.70) PKMMAPTLMNAALDH1A1CYP1A2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1778231-A4 CHEMICAL COMPOUNDS SMITHKLINE BEECHAM CORP (US) 2009-06-03 EP disclosed
US-20080096861-A1 Chemical Compounds SMITHKLINE BEECHAM CORPORATION (US) 2008-04-24 US disclosed
EP-1711184-B1 (3-OXO-3,4-DIHYDRO-QUINOXALIN-2-YL-AMINO)-BENZAMIDE DERIVATIVES AND RELATED COMPOUNDS AS GLYCOGEN PHOSPHORYLASE INHIBITORS FOR THE TREATMENT OF DIABETES AND OBESITY JANSSEN PHARMACEUTICA NV (BE) 2007-07-18 EP disclosed
EP-1711184-B1 (3-OXO-3,4-DIHYDRO-QUINOXALIN-2-YL-AMINO)-BENZAMIDE DERIVATIVES AND RELATED COMPOUNDS AS GLYCOGEN PHOSPHORYLASE INHIBITORS FOR THE TREATMENT OF DIABETES AND OBESITY JANSSEN PHARMACEUTICA NV (BE) 2007-07-18 EP disclosed
EP-1778231-A1 CHEMICAL COMPOUNDS SMITHKLINE BEECHAM CORPORATION (US) 2007-05-02 EP disclosed
EP-1711184-A1 (3-OXO-3,4-DIHYDRO-QUINOXALIN-2-YL-AMINO)-BENZAMIDE DERIVATIVES AND RELATED COMPOUNDS AS GLYCOGEN PHOSPHORYLASE INHIBITORS FOR THE TREATMENT OF DIABETES AND OBESITY JANSSEN PHARMACEUTICA N.V. (BE) 2006-10-18 EP disclosed
WO-2006020415-A1 CHEMICAL COMPOUNDS SMITHKLINE BEECHAM CORPORATION (US) 2006-02-23 WO disclosed
WO-2005067932-A1 (3-OXO-3, 4-DIHYDRO-QUINOXALIN-2-YL-AMINO) -BENZAMIDE DERIVATIVES AND RELATED COMPOUND AS GLYCOGEN PHOSPHORYLASE INHIBITORS FOR THE TREATMENT OF DIABETES AND OBESITY JANSSEN PHARMACEUTICA, N.V. (BE) 2005-07-28 WO disclosed
US-20050148586-A1 Quinoxalinones JANSSEN PHARMACEUTICA, N.V. (BE) 2005-07-07 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 (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-20080096861-A1 Chemical Compounds CCR5, CXCR4, CXCR3 PKM 3597/4885MAPT 3251/4885LMNA 4429/4885
US-20050148586-A1 Quinoxalinones SLC5A2, GPR119, GLS2 PKM 1389/4885MAPT 2810/4885LMNA 2065/4885

“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.