SCHEMBL3590853

SCHEMBL3590853

CC(=O)NCCNc1nc(-c2ccccc2)nc2[nH]c(C(=O)N3CCN(CCCc4cccc(C)c4)CC3)cc12

nearest known ligand 0.89

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ADORA2B P29275 3/20 0.89
ADORA2A P29274 2/20 0.89
ADORA1 P30542 2/20 0.89
ADORA3 P0DMS8 1/20 0.89
ALDH1A1 P00352 5/20 0.43
KDM4E B2RXH2 3/20 0.43
MEN1 O00255 3/20 0.43
KMT2A Q03164 3/20 0.43
MAPT P10636 2/20 0.43
POLB P06746 1/20 0.43
HTT P42858 1/20 0.43
CYP1A2 P05177 6/20 0.41
CYP3A4 P08684 6/20 0.41
CYP2D6 P10635 5/20 0.41
CLK4 Q9HAZ1 5/20 0.41
TSHR P16473 3/20 0.41
CYP2C19 P33261 3/20 0.41
SMYD2 Q9NRG4 1/20 0.41
USP2 O75604 2/20 0.41
HRH4 Q9H3N8 1/20 0.39

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
SCHEMBL2550652 0.94 ADORA2B (1.00) ADORA2BADORA2AADORA1ADORA3ALDH1A1
SCHEMBL30011624 0.94 ADORA2B (1.00) ADORA2BADORA2AADORA1ADORA3ALDH1A1
SCHEMBL3250714 0.93 ADORA2B (0.91) ADORA2BADORA2AADORA1ADORA3ALDH1A1
SCHEMBL3246972 0.92 ADORA2B (0.87) ADORA2BADORA2AADORA1ADORA3ALDH1A1
SCHEMBL3243532 0.92 ADORA2B (0.95) ADORA2BADORA2AADORA1ADORA3ALDH1A1
SCHEMBL3246200 0.91 ADORA2B (0.94) ADORA2BADORA2AADORA1ADORA3ALDH1A1
SCHEMBL3247031 0.91 ADORA2B (0.85) ADORA2BADORA2AADORA1ADORA3ALDH1A1
SCHEMBL3243279 0.90 ADORA2B (0.91) ADORA2BADORA2AADORA1ADORA3ALDH1A1
SCHEMBL7244592 0.90 ADORA2B (0.80) ADORA2BADORA2AADORA1ADORA3ALDH1A1
SCHEMBL3246050 0.89 ADORA2B (0.91) ADORA2BADORA2AADORA1ADORA3ALDH1A1

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.