SCHEMBL8178194

SCHEMBL8178194

O=C(O)C1CCN(c2nc(NCc3cccc([N+](=O)[O-])c3)c3cc(C(F)(F)F)sc3n2)CC1

nearest known ligand 0.43

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
PDE4A P27815 1/20 0.43
PDE4B Q07343 1/20 0.43
PDE4C Q08493 1/20 0.43
PDE4D Q08499 1/20 0.43
RHOA P61586 1/20 0.42
PDE5A O76074 2/20 0.42
MET P08581 11/20 0.41
IDH2 P48735 1/20 0.41
KCNH2 Q12809 4/20 0.40
TSHR P16473 1/20 0.40
KMT2A Q03164 1/20 0.40
TDP1 Q9NUW8 1/20 0.40
CTNNB1 P35222 2/20 0.39
TCF7L2 Q9NQB0 2/20 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
SCHEMBL8181963 0.90 MET (0.44) METKCNH2TSHRKMT2ATDP1
SCHEMBL7013401 0.90 MET (0.40) PDE5AMETKCNH2
SCHEMBL8178712 0.89 PDE4A (0.46) PDE4APDE4BPDE4CPDE4DRHOA
SCHEMBL8184409 0.89 PDE4A (0.47) PDE4APDE4BPDE4CPDE4DPDE5A
SCHEMBL8178019 0.88 PDE4A (0.46) PDE4APDE4BPDE4CPDE4DRHOA
SCHEMBL8171169 0.88 PDE4A (0.49) PDE4APDE4BPDE4CPDE4DRHOA
SCHEMBL8181867 0.88 PDE4A (0.45) PDE4APDE4BPDE4CPDE4DRHOA
SCHEMBL7018675 0.86 MET (0.43) METKCNH2TSHRKMT2A
SCHEMBL8187986 0.86 PDE5A (0.43) PDE4APDE4BPDE4CPDE4DPDE5A
SCHEMBL8182359 0.84 CTNNB1 (0.53) PDE4APDE4BPDE4CPDE4DCTNNB1

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-6130223-A Thienopyrimidine with phosphodiesterase V inhibiting effect MERCK PATENT GESELLSCHAFT MIT BESCHRANKTER HAFTUNG (DE) 2000-10-10 US disclosed