SCHEMBL13741689

SCHEMBL13741689

Nc1nc(C#CC2(O)CC3CCC2C3)nc2c1ncn2CO[C@H](C(=O)NC1CC1)C(O)CO

nearest known ligand 0.36

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
▸ ADORA2A P29274 2/20 0.32
▸ MEN1 O00255 1/20 0.31
▸ ALDH1A1 P00352 1/20 0.31
▸ LMNA P02545 1/20 0.31
▸ CYP3A4 P08684 1/20 0.31
▸ NFKB1 P19838 1/20 0.31
▸ BLM P54132 1/20 0.31
▸ VCP P55072 1/20 0.31
▸ KMT2A Q03164 1/20 0.31
▸ SMN1; SMN2 Q16637 1/20 0.31
▸ HIF1A Q16665 1/20 0.31
▸ PAK4 O96013 1/20 0.30
▸ ADORA3 P0DMS8 1/20 0.30

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
SCHEMBL12943400 0.85 MEN1 (0.33) ADORA2AMEN1ALDH1A1LMNACYP3A4
SCHEMBL12373558 0.82 ADORA2A (0.35) ADORA2AMEN1ALDH1A1LMNACYP3A4
SCHEMBL12374838 0.81 CDK1 (0.34) ADORA2AADORA3
SCHEMBL12375030 0.81 ADORA2A (0.34) ADORA2AMEN1ALDH1A1LMNACYP3A4
SCHEMBL12943360 0.81 MEN1 (0.34) ADORA2AMEN1ALDH1A1LMNACYP3A4
SCHEMBL12374009 0.78 SARS1 (0.40) ADORA2AMEN1ALDH1A1LMNACYP3A4
SCHEMBL14393325 0.78 SARS1 (0.40) ADORA2AMEN1ALDH1A1LMNACYP3A4
SCHEMBL13777733 0.77 — —
SCHEMBL13645795 0.77 ADORA2A (0.50) ADORA2AADORA3
SCHEMBL12374826 0.77 ADORA2A (0.50) ADORA2AADORA3

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 1 patent. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7576069-B2 2-polycyclic propynyl adenosine analogs having A2A agonist activity UNIVERSITY OF VIRGINIA PATENT FOUNDATION (US) 2009-08-18 — — US disclosed
Send feedback