SCHEMBL7018546

SCHEMBL7018546

Cc1sc2nc(N3CCC(OC(=O)O)CC3)nc(NCc3cccc([N+](=O)[O-])c3)c2c1Cl

nearest known ligand 0.40

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
JAK2 O60674 2/20 0.40
JAK3 P52333 2/20 0.40
PTK2 Q05397 2/20 0.40
PDE5A O76074 4/20 0.39
PGR P06401 1/20 0.39
CHRM2 P08172 1/20 0.39
ABCB1 P08183 1/20 0.39
HTR1A P08908 1/20 0.39
ADRA2A P08913 1/20 0.39
ADORA3 P0DMS8 1/20 0.39
CHRM1 P11229 1/20 0.39
DRD1 P21728 1/20 0.39
TBXA2R P21731 1/20 0.39
SLC6A2 P23975 1/20 0.39
SLC6A4 P31645 1/20 0.39
ADRA1A P35348 1/20 0.39
OPRM1 P35372 1/20 0.39
DRD3 P35462 1/20 0.39
SLC6A3 Q01959 1/20 0.39
KCNH2 Q12809 1/20 0.39

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
SCHEMBL7017474 0.93 JAK2 (0.40) JAK2JAK3PTK2PDE5APGR
SCHEMBL7015852 0.93 JAK2 (0.38) JAK2JAK3PTK2PDE5APGR
SCHEMBL8180193 0.91 PDE4A (0.43) JAK2JAK3PTK2PDE5AHRH4
SCHEMBL8179116 0.88 MAPT (0.44) JAK2JAK3PTK2PDE5AALDH1A1
SCHEMBL7013850 0.88 EPHX2 (0.43) PDE5ADRD3HRH4KDM4E
SCHEMBL7014536 0.87 JAK2 (0.40) JAK2JAK3PTK2PDE5APGR
SCHEMBL7015155 0.86 PDE5A (0.42) JAK2JAK3PTK2PDE5AHRH4
SCHEMBL7020117 0.86 PDE5A (0.42) JAK2JAK3PTK2PDE5APGR
SCHEMBL7009083 0.85 JAK2 (0.39) JAK2JAK3PTK2PDE5AHRH4
SCHEMBL7014043 0.85 RNASEL (0.41) JAK2JAK3PTK2PDE5AKCNH2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-0934321-B1 THIENOPYRIMIDINE WITH PHOSPHODIESTERASE V INHIBITING EFFECT MERCK PATENT GMBH (DE) 2003-08-06 EP disclosed
EP-0934321-A1 THIENOPYRIMIDINE WITH PHOSPHODIESTERASE V INHIBITING EFFECT MERCK PATENT GmbH (DE) 1999-08-11 EP disclosed
WO-1998017668-A1 THIENOPYRIMIDINE WITH PHOSPHODIESTERASE V INHIBITING EFFECT MERCK PATENT GMBH (DE) 1998-04-30 WO disclosed