SCHEMBL4053441

SCHEMBL4053441

CC(C)Cc1nc2nccnc2[nH]1

nearest known ligand 0.40

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
ADORA3 P0DMS8 1/20 0.40
ADORA2A P29274 1/20 0.40
ADORA2B P29275 1/20 0.40
ADORA1 P30542 1/20 0.40
GSK3B P49841 1/20 0.39
METAP2 P50579 1/20 0.38
METAP1 P53582 1/20 0.38
KDM4E B2RXH2 1/20 0.37
MAPT P10636 1/20 0.37
TSHR P16473 1/20 0.36
PDE3B Q13370 2/20 0.34
PDE3A Q14432 2/20 0.34
EGLN1 Q9GZT9 1/20 0.31
BTK Q06187 1/20 0.31

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
SCHEMBL4044137 0.84 PDE9A (0.38) METAP2METAP1
SCHEMBL4042151 0.82 AAK1 (0.40) METAP2METAP1MAPTPDE3BPDE3A
SCHEMBL4052403 0.82 METAP2 (0.36) METAP2METAP1EGLN1
SCHEMBL4047107 0.82 PDE9A (0.35) ADORA3ADORA2AADORA2BADORA1METAP2
SCHEMBL13905292 0.82 PDE9A (0.35) ADORA3ADORA2AADORA2BADORA1METAP2
SCHEMBL4053122 0.80 GPR84 (0.47) METAP2METAP1PDE3BPDE3A
SCHEMBL4046994 0.79 ADORA1 (0.42) ADORA3ADORA2AADORA1GSK3BMETAP2
SCHEMBL4046849 0.77 METAP2 (0.35) METAP2METAP1
SCHEMBL4052252 0.76 KDM4C (0.41) ADORA3ADORA2AADORA1GSK3BMETAP2
SCHEMBL4047518 0.75 METAP2 (0.33) METAP2METAP1

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
WO-2009029592-A1 HETEROBICYCLIC-SUBSTITUTED QUINOLONES USEFUL AS NITRIC OXIDE SYNTHASE INHIBITORS KALYPSYS, INC. (US) 2009-03-05 WO disclosed