SCHEMBL3478717

SCHEMBL3478717

CCNC(=O)[C@@H](O[C@H](C)n1cnc2c(NC(CC)CC)nc(C#CCC3CCN(C(=O)OC)CC3)nc21)C(C)O

nearest known ligand 0.41

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
▸ ADORA2A P29274 12/20 0.41
▸ ADORA3 P0DMS8 11/20 0.36
▸ ADORA1 P30542 11/20 0.36
▸ CDK2 P24941 3/20 0.33
▸ CDK9 P50750 3/20 0.33
▸ ADORA2B P29275 4/20 0.32
▸ CDK1 P06493 4/20 0.32
▸ CCNB1 P14635 4/20 0.32
▸ CCNB2 O95067 1/20 0.31
▸ CDK5 Q00535 1/20 0.31
▸ CCNB3 Q8WWL7 1/20 0.31

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
SCHEMBL3478727 0.89 ADORA2A (0.52) ADORA2AADORA3ADORA1ADORA2B
SCHEMBL3478716 0.85 ADORA2A (0.37) ADORA2AADORA3ADORA1ADORA2BCDK1
SCHEMBL3478693 0.84 ADORA2A (0.46) ADORA2AADORA3ADORA1ADORA2B
SCHEMBL10146715 0.83 ADORA2A (0.46) ADORA2AADORA3ADORA1ADORA2B
SCHEMBL10146195 0.83 ADORA2A (0.45) ADORA2AADORA3ADORA1ADORA2B
SCHEMBL13777723 0.82 ADORA2A (0.40) ADORA2AADORA3ADORA1CDK2ADORA2B
SCHEMBL12374999 0.80 ADORA2A (0.59) ADORA2AADORA3ADORA1
SCHEMBL13777745 0.78 ADORA2A (0.45) ADORA2AADORA3ADORA1ADORA2B
SCHEMBL3478715 0.78 ADORA2A (0.47) ADORA2AADORA3ADORA1ADORA2B
SCHEMBL13324901 0.78 ADORA2A (0.47) ADORA2AADORA3ADORA1ADORA2B

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-8158604-B2 2-propynyl adenosine analogs having A2A agonist activity and compositions thereof UNIVERSITY OF VIRGINIA PATENT FOUNDATION (US) 2012-04-17 — — US disclosed
US-20100152127-A1 2-PROPYNYL ADENOSINE ANALOGS HAVING A2A AGONIST ACTIVITY AND COMPOSITIONS THEREOF UNIVERSITY OF VIRGINIA PATENT FOUNDATION (US) 2010-06-17 — — 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-20100152127-A1 2-PROPYNYL ADENOSINE ANALOGS HAVING A2A AGONIST ACTIVITY AND COMPOSITIONS THEREOF ADORA2A, ADORA3, ADORA1 ADORA2A 1/4885ADORA3 2/4885ADORA1 3/4885

“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.

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