SCHEMBL5224043

SCHEMBL5224043

COc1cc(C#N)cc(C(N)=NO)c1

nearest known ligand 0.41

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
GAA P10253 3/20 0.41
RAB9A P51151 3/20 0.41
RECQL P46063 1/20 0.41
MAPT P10636 2/20 0.39
NPC1 O15118 2/20 0.39
LMNA P02545 2/20 0.39
TP53 P04637 1/20 0.39
ALOX15 P16050 1/20 0.39
HSD17B10 Q99714 1/20 0.39
KDM4E B2RXH2 1/20 0.38
PDE4A P27815 6/20 0.37
PDE4B Q07343 6/20 0.37
PDE4C Q08493 6/20 0.37
PDE4D Q08499 6/20 0.37
ATM Q13315 1/20 0.37
ALDH1A1 P00352 1/20 0.37
GFER P55789 1/20 0.36
KMT2A Q03164 1/20 0.36
L3MBTL1 Q9Y468 1/20 0.36

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
SCHEMBL2698398 0.88 GAA (0.50) GAARAB9ARECQLMAPTNPC1
SCHEMBL5526288 0.88 GAA (0.50) GAARAB9ARECQLMAPTNPC1
SCHEMBL2698400 0.88 GAA (0.50) GAARAB9ARECQLMAPTNPC1
SCHEMBL5226629 0.80 SCN5A (0.36) GAARAB9AMAPTNPC1LMNA
SCHEMBL5223633 0.79 NOS3 (0.38) GAARAB9ARECQLMAPTNPC1
SCHEMBL202404 0.78 ALDH1A1 (0.61) PDE4APDE4BPDE4CPDE4DALDH1A1
SCHEMBL16961693 0.77 ALDH1A1 (0.44) MAPTPDE4APDE4BPDE4CPDE4D
SCHEMBL5224959 0.76 GAA (0.44) GAARAB9ARECQLMAPTNPC1
SCHEMBL1421485 0.76 VNN1 (0.36)
SCHEMBL1421484 0.76 VNN1 (0.36)

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1379525-B1 HETEROPOLYCYCLIC COMPOUNDS AND THEIR USE AS METABOTROPIC GLUTAMATE RECEPTOR ANTAGONISTS NPS PHARMA INC (US) 2007-10-10 EP disclosed
US-7112595-B2 Heteropolycyclic compounds and their use as metabotropic glutamate receptor antagonists NPS PHARMACEUTICALS, INC. (US) 2006-09-26 US disclosed
US-20060189661-A1 Heteropolycyclic compounds and their use as metabotropic glutamate receptor antagonists ASTRAZENECA AB (SE) 2006-08-24 US disclosed
EP-1679313-A2 Heteropolycyclic compounds and their use as metabotropic glutamate receptor antagonists NPS PHARMACEUTICALS, INC. (US) 2006-07-12 EP disclosed
US-20050154027-A1 Heteropolycyclic compounds and their use as metabotropic glutamate receptor antagonists NPS PHARMACEUTICALS, INC. 2005-07-14 US disclosed
EP-1379525-A2 HETEROPOLYCYCLIC COMPOUNDS AND THEIR USE AS METABOTROPIC GLUTAMATE RECEPTOR ANTAGONISTS NPS PHARMACEUTICALS, INC. (US) 2004-01-14 EP disclosed
US-6660753-B2 For therapy of stroke, head trauma, anoxic injury, ischemic injury, hypoglycemia, epilepsy, pain, migraine headaches, Parkinson's disease, senile dementia, Huntington's Chorea, anxiety, and Alzheimer's disease NPS PHARMACEUTICALS, INC. 2003-12-09 US disclosed
US-20030055085-A1 Heteropolycyclic compounds and their use as metabotropic glutamate receptor antagonists ASTRAZENECA AB (SE) 2003-03-20 US disclosed
WO-2002068417-A3 HETEROPOLYCYCLIC COMPOUNDS AND THEIR USE AS METABOTROPIC GLUTAMATE RECEPTOR ANTAGONISTS SLASSI ABDELMALIK (CA) 2002-11-14 WO disclosed
WO-2002068417-A2 HETEROPOLYCYCLIC COMPOUNDS AND THEIR USE AS METABOTROPIC GLUTAMATE RECEPTOR ANTAGONISTS NPS PHARMACEUTICALS, INC. (US) 2002-09-06 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 (3 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-20050154027-A1 Heteropolycyclic compounds and their use as metabotropic glutamate receptor antagonists GRM2, GRIN2A, GRM1 GAA 1194/4885RAB9A 1813/4885RECQL 4368/4885
US-20030055085-A1 Heteropolycyclic compounds and their use as metabotropic glutamate receptor antagonists GRM2, GRIN2A, GRM1 GAA 1194/4885RAB9A 1813/4885RECQL 4368/4885
US-20060189661-A1 Heteropolycyclic compounds and their use as metabotropic glutamate receptor antagonists GRM2, GRIN2A, GRM1 GAA 1194/4885RAB9A 1813/4885RECQL 4368/4885

“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.