SCHEMBL5017622

SCHEMBL5017622

CC(C)(C)CC(=O)Nc1cc(-n2cccn2)nc(-c2ccco2)n1

nearest known ligand 0.76

Predicted protein targets (top 8)

geneUniProtsupporting neighboursconfidence
ADORA2A P29274 16/20 0.76
ADORA1 P30542 16/20 0.76
ADORA3 P0DMS8 5/20 0.70
ADORA2B P29275 4/20 0.70
TGFBR1 P36897 1/20 0.37
ALDH1A1 P00352 1/20 0.36
TSHR P16473 1/20 0.36
NPSR1 Q6W5P4 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
SCHEMBL5024962 0.90 ADORA2A (0.73) ADORA2AADORA1ADORA3ADORA2BTGFBR1
SCHEMBL5017646 0.89 ADORA2A (0.80) ADORA2AADORA1ADORA3ADORA2B
SCHEMBL5017751 0.87 ADORA2A (0.77) ADORA2AADORA1ADORA3ADORA2BTSHR
SCHEMBL5022598 0.87 ADORA2A (0.79) ADORA2AADORA1ADORA3ADORA2B
SCHEMBL1489916 0.87 ADORA2A (0.77) ADORA2AADORA1ADORA3ADORA2BALDH1A1
SCHEMBL5022285 0.86 ADORA2A (1.00) ADORA2AADORA1ADORA3ADORA2B
SCHEMBL5016215 0.86 ADORA2A (0.76) ADORA2AADORA1ADORA3ADORA2BALDH1A1
SCHEMBL27681234 0.86 ADORA2A (0.75) ADORA2AADORA1ADORA3ADORA2B
SCHEMBL5017677 0.86 ADORA2A (1.00) ADORA2AADORA1ADORA3ADORA2B
SCHEMBL27681325 0.85 ADORA2A (0.75) ADORA2AADORA1ADORA3ADORA2BALDH1A1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20080058356-A1 2,6 Bisheteroaryl-4-Aminopyrimidines as Adenosine Receptor Antagonists NEUROCRINE BIOSCIENCES, INC. (US) 2008-03-06 US claimed
CN-1953975-A 2, 6 bisheteroaryl-4-aminopyrimidines as adenosine receptor antagonists ALMIRALL PRODESFARMA AG (CH) 2007-04-25 CN claimed
US-20080058356-A1 2,6 Bisheteroaryl-4-Aminopyrimidines as Adenosine Receptor Antagonists NEUROCRINE BIOSCIENCES, INC. (US) 2008-03-06 US disclosed
US-20080058356-A1 2,6 Bisheteroaryl-4-Aminopyrimidines as Adenosine Receptor Antagonists NEUROCRINE BIOSCIENCES, INC. (US) 2008-03-06 US disclosed
US-20080058356-A1 2,6 Bisheteroaryl-4-Aminopyrimidines as Adenosine Receptor Antagonists NEUROCRINE BIOSCIENCES, INC. (US) 2008-03-06 US disclosed
CN-1953975-A 2, 6 bisheteroaryl-4-aminopyrimidines as adenosine receptor antagonists ALMIRALL PRODESFARMA AG (CH) 2007-04-25 CN disclosed
WO-2005058883-A1 2, 6 BISHETEROARYL-4-AMINOPYRIMIDINES AS ADENOSINE RECEPTOR ANTAGONISTS ALMIRALL PRODESFARMA AG (CH) 2005-06-30 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-20080058356-A1 2,6 Bisheteroaryl-4-Aminopyrimidines as Adenosine Receptor Antagonists ADORA2A, ADORA3, ADORA1 ADORA2A 1/4885ADORA1 3/4885ADORA3 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.