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Sugi Predict / Compounds / SCHEMBL293743

SCHEMBL293743

SCHEMBL293743

C[C@@H](OCc1ccccc1)C(=O)N[C@H]1CC(n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(N4CC[C@@H](NC(=O)Nc5cccnc5)C4)nc32)C(O)[C@@H]1O

nearest known ligand 0.46

Predicted protein targets (top 5)

geneUniProtsupporting neighboursconfidence
▸ ADORA2A P29274 18/20 0.46
▸ ADORA3 P0DMS8 7/20 0.44
▸ CDK1 P06493 1/20 0.37
▸ CDK5 Q00535 1/20 0.37
▸ ADORA1 P30542 2/20 0.36

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
SCHEMBL293744 1.00 ADORA2A (0.46) ADORA2AADORA3CDK1CDK5ADORA1
SCHEMBL241865 1.00 ADORA2A (0.46) ADORA2AADORA3CDK1CDK5ADORA1
SCHEMBL292236 1.00 ADORA2A (0.46) ADORA2AADORA3CDK1CDK5ADORA1
SCHEMBL241866 1.00 ADORA2A (0.46) ADORA2AADORA3CDK1CDK5ADORA1
Hydrochloric Acid SCHEMBL243005 0.99 ADORA2A (0.46) ADORA2AADORA3CDK1CDK5ADORA1
Hydrochloric Acid SCHEMBL243004 0.99 ADORA2A (0.46) ADORA2AADORA3CDK1CDK5ADORA1
SCHEMBL241596 0.93 ADORA2A (0.46) ADORA2AADORA3ADORA1
SCHEMBL241595 0.93 ADORA2A (0.46) ADORA2AADORA3ADORA1
SCHEMBL239655 0.92 ADORA2A (0.49) ADORA2AADORA3CDK1CDK5ADORA1
SCHEMBL244185 0.92 ADORA2A (0.49) ADORA2AADORA3CDK1CDK5ADORA1

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
EP-2013211-B1 PURINE DERIVATIVES FOR USE AS ADENOSIN A2A RECEPTOR AGONISTS NOVARTIS AG (CH) 2012-03-14 — — EP disclosed