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SCHEMBL10195035

SCHEMBL10195035

CCC(=O)NC1C[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(N4CCC(NC(=O)N[C@@H]5CCN(c6nc(NCC(c7ccccc7)c7ccccc7)c7ncn([C@@H]8C[C@H](NC(=O)CC)[C@@H](O)[C@H]8O)c7n6)C5)C4)nc32)[C@H](O)[C@@H]1O

nearest known ligand 0.61

Predicted protein targets (top 6)

geneUniProtsupporting neighboursconfidence
▸ ADORA2A P29274 19/20 0.61
▸ ADORA3 P0DMS8 9/20 0.61
▸ CDK1 P06493 1/20 0.42
▸ CDK5 Q00535 1/20 0.42
▸ ADORA2B P29275 1/20 0.42
▸ ADORA1 P30542 1/20 0.42

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
SCHEMBL10156281 1.00 ADORA2A (0.61) ADORA2AADORA3CDK1CDK5ADORA2B
SCHEMBL10155736 1.00 ADORA2A (0.61) ADORA2AADORA3CDK1CDK5ADORA2B
SCHEMBL10156324 0.99 ADORA2A (0.60) ADORA2AADORA3CDK1CDK5ADORA2B
SCHEMBL10155843 0.99 ADORA2A (0.60) ADORA2AADORA3CDK1CDK5ADORA2B
SCHEMBL10156027 0.97 ADORA2A (0.60) ADORA2AADORA3CDK1CDK5ADORA2B
SCHEMBL10156317 0.97 ADORA2A (0.59) ADORA2AADORA3ADORA2BADORA1
SCHEMBL10156288 0.96 ADORA2A (0.57) ADORA2AADORA3ADORA2BADORA1
SCHEMBL10155747 0.96 ADORA2A (0.57) ADORA2AADORA3ADORA2BADORA1
SCHEMBL10156318 0.95 ADORA2A (0.57) ADORA2AADORA3CDK1CDK5ADORA2B
SCHEMBL243358 0.95 ADORA2A (0.58) ADORA2AADORA3ADORA1

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-8193164-B2 Organic compounds NOVARTIS AG (CH) 2012-06-05 — — US disclosed