SCHEMBL4859903

SCHEMBL4859903

O=c1c([N+](=O)[O-])c(-c2cnn(-c3ccccc3)c2)n(CCc2ccccc2)c(=O)n1CCc1ccccc1

nearest known ligand 0.44

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
HSP90AA1 P07900 1/20 0.44
ADORA2B P29275 6/20 0.44
ADORA2A P29274 5/20 0.44
ADORA1 P30542 5/20 0.44
HPGD P15428 4/20 0.38
GAA P10253 2/20 0.38
MAPT P10636 2/20 0.38
ALDH1A1 P00352 2/20 0.38
HTT P42858 1/20 0.38
HSPD1 P10809 1/20 0.38
HSPE1 P61604 1/20 0.38
MEN1 O00255 2/20 0.37
KMT2A Q03164 2/20 0.37
L3MBTL1 Q9Y468 1/20 0.37
CASR P41180 1/20 0.37
POLB P06746 2/20 0.35
HIF1A Q16665 1/20 0.35
GRM4 Q14833 2/20 0.34
HTR2B P41595 1/20 0.34
MTNR1A P48039 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
SCHEMBL4868140 0.92 ADORA1 (0.42) HSP90AA1ADORA2BADORA2AADORA1HPGD
SCHEMBL4859855 0.87 MAPT (0.41) ADORA2BADORA2AADORA1HPGDGAA
SCHEMBL4868526 0.87 ADORA2B (0.50) HSP90AA1ADORA2BADORA2AADORA1MAPT
SCHEMBL4864154 0.86 HSP90AA1 (0.38) HSP90AA1ADORA2BADORA2AADORA1HPGD
SCHEMBL4866210 0.86 ADORA2B (0.45) HSP90AA1ADORA2BADORA2AADORA1MAPT
SCHEMBL4866073 0.84 ADORA2B (0.55) HSP90AA1ADORA2BADORA2AADORA1MAPT
SCHEMBL4864054 0.84 HSP90AA1 (0.43) HSP90AA1ADORA2BADORA2AADORA1MAPT
SCHEMBL4863501 0.84 HSP90AA1 (0.46) HSP90AA1ADORA2BADORA2AADORA1HPGD
SCHEMBL4863923 0.82 ADORA2A (0.51) HSP90AA1ADORA2BADORA2AADORA1ALDH1A1
SCHEMBL4866000 0.82 HSP90AA1 (0.47) HSP90AA1ADORA2BADORA2AADORA1HPGD

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
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 HSP90AA1 1863/4885ADORA2B 1/4885ADORA2A 2/4885

“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.