SCHEMBL13548752

SCHEMBL13548752

CC(=O)NCCNc1nc(-c2ccccc2)nc2[nH]c(COC3CCN(C(=O)OC(C)(C)C)CC3)cc12

nearest known ligand 0.50

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ADORA2B P29275 3/20 0.50
ADORA2A P29274 2/20 0.50
ADORA1 P30542 2/20 0.50
ADORA3 P0DMS8 1/20 0.50
GPR119 Q8TDV5 1/20 0.44
CYP1A2 P05177 6/20 0.42
CYP3A4 P08684 6/20 0.42
CYP2D6 P10635 5/20 0.42
CLK4 Q9HAZ1 5/20 0.42
TSHR P16473 3/20 0.42
CYP2C19 P33261 3/20 0.42
HPGDS O60760 2/20 0.41
PRMT5 O14744 3/20 0.41
KDM4E B2RXH2 2/20 0.41
PKM P14618 1/20 0.41
ALDH1A1 P00352 3/20 0.41
LMNA P02545 1/20 0.41
TP53 P04637 1/20 0.41
MAPT P10636 1/20 0.41
ALOX15 P16050 1/20 0.41

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
SCHEMBL3248213 0.87 ADORA2A (0.52) ADORA2BADORA2AADORA1ADORA3CYP1A2
SCHEMBL13548751 0.86 ADORA2A (0.51) ADORA2BADORA2AADORA1ADORA3CYP1A2
SCHEMBL13356916 0.86 ADORA2A (0.50) ADORA2BADORA2AADORA1ADORA3CYP1A2
SCHEMBL3255352 0.85 ADORA2B (0.56) ADORA2BADORA2AADORA1ADORA3CYP1A2
SCHEMBL13550247 0.85 ADORA2B (0.49) ADORA2BADORA2AADORA1ADORA3CYP1A2
SCHEMBL3256177 0.84 ADORA2B (0.49) ADORA2BADORA2AADORA1ADORA3CYP1A2
SCHEMBL3250957 0.84 ADORA2B (0.62) ADORA2BADORA2AADORA1ADORA3CYP1A2
Trifluoroacetic Acid SCHEMBL3249299 0.83 ADORA2B (0.46) ADORA2BADORA2AADORA1ADORA3CYP1A2
SCHEMBL3253652 0.83 ADORA2B (0.69) ADORA2BADORA2AADORA1ADORA3CYP1A2
SCHEMBL3256247 0.83 ADORA2B (0.51) ADORA2BADORA2AADORA1ADORA3CYP1A2

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 2 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-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 3/4885ADORA2A 6/4885ADORA1 17/4885

“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.