SCHEMBL4770944

SCHEMBL4770944

Cc1c([N+](=O)[O-])c(=O)n(CC(C)C)c(=O)n1CC(C)C

nearest known ligand 0.39

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ADORA2A P29274 1/20 0.39
ADORA2B P29275 1/20 0.39
GNRHR P30968 2/20 0.38
PDE2A O00408 1/20 0.37
PDE1A P54750 1/20 0.37
PDE1B Q01064 1/20 0.37
PDE1C Q14123 1/20 0.37
NPSR1 Q6W5P4 2/20 0.36
KDM4E B2RXH2 1/20 0.36
TSHR P16473 1/20 0.36
SMN1; SMN2 Q16637 1/20 0.36
HSD17B10 Q99714 1/20 0.36
TDP1 Q9NUW8 1/20 0.36
L3MBTL1 Q9Y468 1/20 0.36
SIRT1 Q96EB6 1/20 0.35
SIRT3 Q9NTG7 1/20 0.35
SIRT5 Q9NXA8 1/20 0.35
RGS4 P49798 3/20 0.34
RGS8 P57771 2/20 0.34
CFTR P13569 1/20 0.34

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
SCHEMBL4763645 0.94 SIRT1 (0.40) ADORA2AADORA2BGNRHRPDE2APDE1A
SCHEMBL4762282 0.89 PDE1A (0.47) PDE2APDE1APDE1BPDE1CNPSR1
SCHEMBL4767903 0.89 RGS4 (0.46) ADORA2AADORA2BGNRHRPDE2APDE1A
SCHEMBL4762458 0.87 PDE1A (0.44) PDE2APDE1APDE1BPDE1CNPSR1
SCHEMBL4766301 0.87 RGS4 (0.47) ADORA2AADORA2BPDE2APDE1APDE1B
SCHEMBL4771274 0.85 PDE5A (0.46) ADORA2AADORA2BGNRHRPDE2APDE1A
SCHEMBL4762679 0.85 PDE5A (0.33) ADORA2AADORA2BGNRHRPDE2APDE1A
SCHEMBL4765596 0.83 ALDH1A1 (0.40) GNRHRNPSR1KDM4ETSHRSMN1; SMN2
SCHEMBL4769688 0.83 PDE4A (0.40) ADORA2AADORA2BGNRHRHTTALDH1A1
SCHEMBL4769402 0.83 POLB (0.43) GNRHRKDM4EHSD17B10RGS4RGS8

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1678181-B1 A2B ADENOSINE RECEPTOR ANTAGONISTS CV THERAPEUTICS INC (US) 2008-12-31 EP disclosed
US-7449473-B2 Substituted pyrrolo[3,2-d]pyrimidin-2,4-diones as A2b adenosine receptor antagonists CV THERAPEUTICS, INC. (US) 2008-11-11 US disclosed
EP-1678181-A2 A2B ADENOSINE RECEPTOR ANTAGONISTS CV THERAPEUTICS, INC. (US) 2006-07-12 EP disclosed
US-20050119287-A1 A2B adenosine receptor antagonists GILEAD PALO ALTO, INC. 2005-06-02 US disclosed
WO-2005042534-A2 A2B ADENOSINE RECEPTOR ANTAGONISTS CV THERAPEUTICS, INC. (US) 2005-05-12 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 (1 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-20050119287-A1 A2B adenosine receptor antagonists ADORA2B, ADORA2A, ADORA3 ADORA2A 2/4885ADORA2B 1/4885GNRHR 1042/4885

“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.