SCHEMBL4891672

SCHEMBL4891672

CCn1c(-c2cnn(Cc3ccccc3C(F)(F)F)c2)c([N+](=O)[O-])c(=O)n(CC)c1=O

nearest known ligand 0.53

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
ADORA2B P29275 17/20 0.53
ADORA1 P30542 15/20 0.53
ADORA2A P29274 12/20 0.53
ADORA3 P0DMS8 7/20 0.40
ALDH1A1 P00352 1/20 0.38
MAPK1 P28482 1/20 0.38
TDP1 Q9NUW8 1/20 0.38
TAS2R8 Q9NYW2 1/20 0.37
PLK4 O00444 1/20 0.37
CDK2 P24941 1/20 0.37
IRAK1 P51617 1/20 0.37
RPS6KA3 P51812 1/20 0.37
PLK3 Q9H4B4 1/20 0.37
CSNK1G3 Q9Y6M4 1/20 0.37

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
SCHEMBL4886987 0.95 ADORA2B (0.61) ADORA2BADORA1ADORA2AADORA3PLK4
SCHEMBL4890390 0.90 ADORA2B (0.48) ADORA2BADORA1ADORA2AADORA3ALDH1A1
SCHEMBL4897003 0.90 ADORA2B (0.46) ADORA2BADORA1ADORA2AADORA3ALDH1A1
SCHEMBL4896466 0.89 ADORA2B (0.56) ADORA2BADORA1ADORA2AADORA3
SCHEMBL4893609 0.89 ADORA2B (0.49) ADORA2BADORA1ADORA2AADORA3ALDH1A1
SCHEMBL4916169 0.88 ADORA2B (0.48) ADORA2BADORA1ADORA2AADORA3ALDH1A1
SCHEMBL4861931 0.88 ADORA2B (0.51) ADORA2BADORA1ADORA2AADORA3ALDH1A1
SCHEMBL4913088 0.87 ADORA2B (0.51) ADORA2BADORA1ADORA2AADORA3ALDH1A1
SCHEMBL4900650 0.86 ADORA2B (0.47) ADORA2BADORA1ADORA2AADORA3ALDH1A1
SCHEMBL4917944 0.86 ADORA2B (0.50) ADORA2BADORA1ADORA2AADORA3ALDH1A1

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 ADORA2B 1/4885ADORA1 4/4885ADORA2A 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.