SCHEMBL9703536

SCHEMBL9703536

COc1cc(C)ccc1-c1nc2cc3c(cc2[nH]1)CC(C)(C)C(=O)N3

nearest known ligand 0.42

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
TP53 P04637 3/20 0.42
MAPT P10636 2/20 0.42
POLB P06746 1/20 0.42
AMY1A P0DUB6 8/20 0.42
ALOX5 P09917 1/20 0.40
EPHX2 P34913 1/20 0.40
PDE3B Q13370 2/20 0.38
PDE3A Q14432 2/20 0.38
NPBWR1 P48145 1/20 0.38
PDE4A P27815 1/20 0.38
PDE4B Q07343 1/20 0.38
PDE4C Q08493 1/20 0.38
PDE4D Q08499 1/20 0.38
PDE5A O76074 1/20 0.37
AURKA O14965 1/20 0.37
AURKB Q96GD4 1/20 0.37
CHEK2 O96017 1/20 0.36
HCRTR1 O43613 2/20 0.36
HCRTR2 O43614 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
SCHEMBL9703372 0.87 AMY1A (0.38) AMY1APDE3BPDE3APDE4APDE4B
SCHEMBL9703453 0.86 AMY1A (0.37) TP53MAPTPOLBAMY1APDE3B
SCHEMBL10697003 0.82 AMY1A (0.45) TP53MAPTPOLBAMY1APDE3B
SCHEMBL9703459 0.82 PDE4A (0.50) MAPTALOX5EPHX2PDE3BPDE3A
SCHEMBL9703397 0.79 NPC1 (0.50) TP53MAPTPOLBPDE3BPDE3A
SCHEMBL10556798 0.76 AMY1A (0.44) TP53MAPTPOLBAMY1AALOX5
SCHEMBL9705366 0.76 TP53 (0.42) TP53MAPTPOLBAMY1AALOX5
SCHEMBL9378683 0.75 PDE4A (0.65) MAPTPOLBPDE3BPDE3APDE4A
SCHEMBL9703379 0.75 PDE4A (0.37) AMY1APDE3BPDE3APDE4APDE4B
SCHEMBL9703360 0.72 PDE4A (0.49) PDE3BPDE3ANPBWR1PDE4APDE4B

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-5116843-A Anticoagulants, hypotensive agents and cardiovascular disorder BOEHRINGER MANNHEIM GMBH (DE) 1992-05-26 US disclosed