SCHEMBL3485600

SCHEMBL3485600

CCNC(=O)[C@@H](OCn1cnc2c(N)nc(C#CC(=S)N3CCC(C(=O)OC)CC3)nc21)C(O)CO

nearest known ligand 0.41

Predicted protein targets (top 5)

geneUniProtsupporting neighboursconfidence
▸ ADORA3 P0DMS8 5/20 0.41
▸ ADORA2A P29274 5/20 0.41
▸ ADORA1 P30542 5/20 0.41
▸ DHFR P00374 1/20 0.34
▸ ADORA2B P29275 3/20 0.33

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
SCHEMBL13777713 0.88 ADORA2A (0.45) ADORA3ADORA2AADORA1ADORA2B
SCHEMBL13777773 0.81 ADORA2A (0.49) ADORA3ADORA2AADORA1ADORA2B
SCHEMBL13777724 0.80 ADORA3 (0.33) ADORA3ADORA2AADORA1ADORA2B
SCHEMBL13777734 0.80 ADORA2A (0.49) ADORA3ADORA2AADORA1ADORA2B
SCHEMBL13777707 0.79 ADORA2A (0.47) ADORA3ADORA2AADORA1ADORA2B
SCHEMBL13777728 0.79 ADORA2A (0.49) ADORA3ADORA2AADORA1ADORA2B
SCHEMBL13777776 0.79 ADORA2A (0.49) ADORA3ADORA2AADORA1ADORA2B
SCHEMBL3478694 0.79 ADORA3 (0.37) ADORA3ADORA2AADORA1ADORA2B
SCHEMBL13324902 0.79 ADORA2A (0.36) ADORA2AADORA2B
SCHEMBL13777735 0.78 ADORA2A (0.37) ADORA2AADORA2B

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 3 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
US-20090170803-A1 ADJUNCTIVE TREATMENT OF BIOLOGICAL DISEASES NATIONAL INSTITUTES OF HEALTH (NIH), U.S. DEPT. OF HEALTH AND HUMAN SERVICES (DHHS), U.S. GOVERNMENT 2009-07-02 — — 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-20090170803-A1 ADJUNCTIVE TREATMENT OF BIOLOGICAL DISEASES ADORA2A, PDE4A, PDE4B ADORA3 7/4885ADORA2A 1/4885ADORA1 10/4885
US-20100152127-A1 2-PROPYNYL ADENOSINE ANALOGS HAVING A2A AGONIST ACTIVITY AND COMPOSITIONS THEREOF ADORA2A, ADORA3, ADORA1 ADORA3 2/4885ADORA2A 1/4885ADORA1 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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