SCHEMBL3242000

SCHEMBL3242000

COc1cccc(CCN2CCC(OCc3cc4c(NCCNC(C)=O)nc(-c5ccccc5)nc4[nH]3)CC2)c1

nearest known ligand 0.55

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ADORA2B P29275 3/20 0.55
ADORA2A P29274 2/20 0.55
ADORA1 P30542 2/20 0.55
ADORA3 P0DMS8 1/20 0.55
CYP1A2 P05177 2/20 0.51
CYP3A4 P08684 2/20 0.51
CYP2D6 P10635 2/20 0.51
CYP2C19 P33261 2/20 0.51
CLK4 Q9HAZ1 2/20 0.51
TSHR P16473 1/20 0.51
USP2 O75604 1/20 0.42
HSD17B10 Q99714 1/20 0.42
AVPR1B P47901 3/20 0.41
MTNR1A P48039 2/20 0.41
MTNR1B P49286 2/20 0.41
OPRM1 P35372 1/20 0.40
HTR1A P08908 1/20 0.40
SLC6A4 P31645 1/20 0.40
CACNA1G O43497 1/20 0.39
SMYD2 Q9NRG4 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
SCHEMBL3250000 0.93 ADORA2B (0.56) ADORA2BADORA2AADORA1ADORA3CYP1A2
SCHEMBL3250957 0.93 ADORA2B (0.62) ADORA2BADORA2AADORA1ADORA3CYP1A2
SCHEMBL3254487 0.91 ADORA2B (0.55) ADORA2BADORA2AADORA1ADORA3CYP1A2
SCHEMBL3249213 0.89 ADORA2B (0.57) ADORA2BADORA2AADORA1ADORA3CYP1A2
SCHEMBL3253652 0.89 ADORA2B (0.69) ADORA2BADORA2AADORA1ADORA3CYP1A2
SCHEMBL3249595 0.88 ADORA2B (0.56) ADORA2BADORA2AADORA1ADORA3CYP1A2
SCHEMBL3248227 0.88 ADORA2B (0.52) ADORA2BADORA2AADORA1ADORA3CYP1A2
SCHEMBL3255352 0.87 ADORA2B (0.56) ADORA2BADORA2AADORA1ADORA3CYP1A2
SCHEMBL3251962 0.86 ADORA2B (0.54) ADORA2BADORA2AADORA1ADORA3CYP1A2
SCHEMBL3250172 0.86 ADORA2B (0.54) 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 11 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 claimed
US-20080261943-A1 PYRROLOPYRIMIDINE A2B SELECTIVE ANTAGONIST COMPOUNDS, THEIR SYNTHESIS AND USE OSI PHARMACEUTICALS, INC. (US) 2008-10-23 US claimed
US-20030229067-A1 Pyrrolopyrimidine A2b selective antagonist compounds, their synthesis and use OSI PHARMACEUTICALS, INC. 2003-12-11 US claimed
EP-1467995-B1 PYRROLOPYRIMIDINE A2B SELECTIVE ANTAGONIST COMPOUNDS, THEIR SYNTHESIS AND USE OSI PHARM INC (US) 2010-05-19 EP disclosed
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-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
US-20080261943-A1 PYRROLOPYRIMIDINE A2B SELECTIVE ANTAGONIST COMPOUNDS, THEIR SYNTHESIS AND USE OSI PHARMACEUTICALS, INC. (US) 2008-10-23 US disclosed
US-20030229067-A1 Pyrrolopyrimidine A2b selective antagonist compounds, their synthesis and use OSI PHARMACEUTICALS, INC. 2003-12-11 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 (2 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
US-20030229067-A1 Pyrrolopyrimidine A2b selective antagonist compounds, their synthesis and use ADORA2B, OXER1, CNR1 ADORA2B 1/4885ADORA2A 16/4885ADORA1 11/4885

“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.