SCHEMBL2544833

SCHEMBL2544833

Nc1nc(-n2cccn2)nc(N2CCC2)c1Br

nearest known ligand 1.00 ✓ in ChEMBL — recovers established targets

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
ADORA2A P29274 17/20 1.00
ADORA3 P0DMS8 1/20 0.73
ADORA2B P29275 1/20 0.73
ADORA1 P30542 1/20 0.73
PDE10A Q9Y233 1/20 0.49
LMNA P02545 1/20 0.46
HTT P42858 1/20 0.46
CYP1A2 P05177 1/20 0.36
MAPT P10636 1/20 0.36
CYP2C9 P11712 1/20 0.36
CYP2C19 P33261 1/20 0.36
NUDT1 P36639 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
SCHEMBL2547977 0.97 ADORA2A (1.00) ADORA2AADORA3ADORA2BADORA1PDE10A
SCHEMBL2549782 0.96 ADORA2A (1.00) ADORA2AADORA3ADORA2BADORA1PDE10A
SCHEMBL2550570 0.88 ADORA2A (0.78) ADORA2AADORA3ADORA2BADORA1PDE10A
SCHEMBL2545887 0.88 ADORA2A (0.78) ADORA2AADORA3ADORA2BADORA1PDE10A
Pbf-509 SCHEMBL2546228 0.85 ADORA2A (1.00) ADORA2AADORA3ADORA2BADORA1PDE10A
Pbf-509 SCHEMBL29421140 0.85 ADORA2A (1.00) ADORA2AADORA3ADORA2BADORA1PDE10A
Pbf-509 SCHEMBL30797908 0.83 ADORA2A (0.97) ADORA2AADORA3ADORA2BADORA1PDE10A
Pbf-509 SCHEMBL20576730 0.83 ADORA2A (0.97) ADORA2AADORA3ADORA2BADORA1PDE10A
SCHEMBL2580041 0.82 ADORA2A (0.70) ADORA2AADORA3ADORA2BADORA1PDE10A
SCHEMBL14672697 0.82 ADORA2A (0.70) ADORA2AADORA3ADORA2BADORA1PDE10A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2552909-B1 4-AMINOPYRIMIDINE DERIVATIVES AND THEIR AS AS ADENOSINE A2A RECEPTOR ANTAGONISTS PALOBIOFARMA SL (ES) 2015-03-11 EP claimed
US-8796284-B2 4-aminopyrimidine derivatives and their as as adenosine A2a receptor antagonists PALOBIOFARMA, S.L. (ES) 2014-08-05 US claimed
US-20130053308-A1 4-AMINOPYRIMIDINE DERIVATIVES AND THEIR AS AS ADENOSINE A2a RECEPTOR ANTAGONISTS PALOBIOFARMA, S.L. (ES) 2013-02-28 US claimed
EP-2552909-A1 4 - AMINOPYRIMIDINE DERIVATIVES AND THEIR AS AS ADENOSINE A2A RECEPTOR ANTAGONISTS Palobiofarma, S.L. (ES) 2013-02-06 EP claimed
CN-102892761-A 4 - aminopyrimidine derivatives and their as as adenosine a2a receptor antagonists PALOBIOFARMA SL 2013-01-23 CN claimed
WO-2011121418-A1 4 - AMINOPYRIMIDINE DERIVATIVES AND THEIR AS AS ADENOSINE A2A RECEPTOR ANTAGONISTS PALOBIOFARMA, S.L. (ES) 2011-10-06 WO claimed
EP-2552909-B1 4-AMINOPYRIMIDINE DERIVATIVES AND THEIR AS AS ADENOSINE A2A RECEPTOR ANTAGONISTS PALOBIOFARMA SL (ES) 2015-03-11 EP disclosed
US-8796284-B2 4-aminopyrimidine derivatives and their as as adenosine A2a receptor antagonists PALOBIOFARMA, S.L. (ES) 2014-08-05 US disclosed
US-20130053308-A1 4-AMINOPYRIMIDINE DERIVATIVES AND THEIR AS AS ADENOSINE A2a RECEPTOR ANTAGONISTS PALOBIOFARMA, S.L. (ES) 2013-02-28 US disclosed
EP-2552909-A1 4 - AMINOPYRIMIDINE DERIVATIVES AND THEIR AS AS ADENOSINE A2A RECEPTOR ANTAGONISTS Palobiofarma, S.L. (ES) 2013-02-06 EP disclosed
CN-102892761-A 4 - aminopyrimidine derivatives and their as as adenosine a2a receptor antagonists PALOBIOFARMA SL 2013-01-23 CN disclosed
WO-2011121418-A1 4 - AMINOPYRIMIDINE DERIVATIVES AND THEIR AS AS ADENOSINE A2A RECEPTOR ANTAGONISTS PALOBIOFARMA, S.L. (ES) 2011-10-06 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 (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-20130053308-A1 4-AMINOPYRIMIDINE DERIVATIVES AND THEIR AS AS ADENOSINE A2a RECEPTOR ANTAGONISTS ADORA2A, ADORA1, ADORA3 ADORA2A 1/4885ADORA3 3/4885ADORA2B 4/4885

“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.