SCHEMBL13548834

SCHEMBL13548834

NC(=O)CNc1nc(-c2ccccc2)nc2[nH]c(C(=O)N3CCN(CCCc4ccc(Cl)cc4)CC3)cc12

nearest known ligand 0.68

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ADORA2B P29275 3/20 0.68
ADORA3 P0DMS8 1/20 0.68
ADORA2A P29274 1/20 0.68
ADORA1 P30542 1/20 0.68
PDE10A Q9Y233 1/20 0.48
MEN1 O00255 3/20 0.44
KMT2A Q03164 3/20 0.44
HRH4 Q9H3N8 1/20 0.41
MAPT P10636 2/20 0.40
MAPK1 P28482 2/20 0.40
NPSR1 Q6W5P4 1/20 0.40
DRD3 P35462 1/20 0.40
SIGMAR1 Q99720 5/20 0.39
MAPK8 P45983 1/20 0.39
MAPK10 P53779 1/20 0.39
KDM4E B2RXH2 1/20 0.39
ALDH1A1 P00352 1/20 0.39
ALOX15 P16050 1/20 0.39
THRB P10828 1/20 0.37
ACHE P22303 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
SCHEMBL3245206 0.94 ADORA2B (0.76) ADORA2BADORA3ADORA2AADORA1PDE10A
SCHEMBL3249154 0.92 ADORA2B (0.71) ADORA2BADORA3ADORA2AADORA1PDE10A
SCHEMBL3251976 0.87 ADORA2B (0.66) ADORA2BADORA3ADORA2AADORA1MEN1
SCHEMBL13548831 0.87 ADORA2B (0.66) ADORA2BADORA3ADORA2AADORA1MEN1
SCHEMBL3251973 0.87 ADORA2B (0.66) ADORA2BADORA3ADORA2AADORA1MEN1
SCHEMBL3249668 0.87 ADORA2B (0.90) ADORA2BADORA3ADORA2AADORA1MEN1
SCHEMBL3245755 0.86 PDE10A (0.52) ADORA2BADORA3ADORA2AADORA1PDE10A
SCHEMBL3252209 0.85 ADORA2B (0.85) ADORA2BADORA3ADORA2AADORA1MEN1
SCHEMBL3252214 0.82 ADORA2B (0.71) ADORA2BADORA3ADORA2AADORA1MEN1
SCHEMBL3242412 0.82 PDE10A (0.50) ADORA2BADORA3ADORA2AADORA1PDE10A

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-7645754-B2 Pyrrolopyrimidine A2B selective antagonist compounds, their synthesis and use OSI PHARMACEUTICALS, INC. (US) 2010-01-12 US disclosed
US-7645754-B2 Pyrrolopyrimidine A2B selective antagonist compounds, their synthesis and use OSI PHARMACEUTICALS, INC. (US) 2010-01-12 US disclosed
US-20080261943-A1 PYRROLOPYRIMIDINE A2B SELECTIVE ANTAGONIST COMPOUNDS, THEIR SYNTHESIS AND USE OSI PHARMACEUTICALS, INC. (US) 2008-10-23 US disclosed
US-20080261943-A1 PYRROLOPYRIMIDINE A2B SELECTIVE ANTAGONIST COMPOUNDS, THEIR SYNTHESIS AND USE OSI PHARMACEUTICALS, INC. (US) 2008-10-23 US 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-20080261943-A1 PYRROLOPYRIMIDINE A2B SELECTIVE ANTAGONIST COMPOUNDS, THEIR SYNTHESIS AND USE NR0B2, NR0B1, ADORA2B ADORA2B 3/4885ADORA3 10/4885ADORA2A 6/4885

“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.