SCHEMBL5044052

SCHEMBL5044052

COc1ccnc(CCc2nc3c(-c4ccc(S(=O)(=O)N(C)C)c(C(F)(F)F)c4)ccnc3[nH]2)c1

nearest known ligand 0.42

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
NOS2 P35228 10/20 0.42
NOS1 P29475 9/20 0.42
CYP2C9 P11712 1/20 0.42
NOS3 P29474 6/20 0.40
CNR2 P34972 2/20 0.34
FGFR3 P22607 3/20 0.33
AAK1 Q2M2I8 2/20 0.33
CNR1 P21554 1/20 0.33
NFE2L2 Q16236 1/20 0.33
P2RX3 P56373 1/20 0.32
FGFR2 P21802 1/20 0.32
PTGDR2 Q9Y5Y4 1/20 0.32

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
SCHEMBL2839205 0.85 NOS2 (0.43) NOS2NOS1CYP2C9NOS3CNR2
SCHEMBL4153385 0.74 NOS2 (0.46) NOS2NOS1CYP2C9NOS3FGFR3
SCHEMBL2834784 0.74 NOS2 (0.42) NOS2NOS1CYP2C9NOS3FGFR3
SCHEMBL5033907 0.72 NOS2 (0.55) NOS2NOS1CYP2C9NOS3
SCHEMBL5042184 0.72 KIT (0.42) NOS2NOS1CYP2C9NOS3
SCHEMBL4295424 0.71 NOS2 (0.58) NOS2NOS1CYP2C9NOS3
SCHEMBL6098288 0.71 NOS2 (0.48) NOS2NOS1CYP2C9NOS3
SCHEMBL2831963 0.70 NOS1 (0.40) NOS2NOS1CYP2C9NOS3CNR2
SCHEMBL5041158 0.70 NOS2 (0.67) NOS2NOS1CYP2C9NOS3
SCHEMBL5037040 0.70 NOS2 (0.57) NOS2NOS1CYP2C9NOS3

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
EP-1480984-B1 CONDENSED CAMPTOTHECINS AS ANTITUMOR AGENTS CHUGAI PHARMACEUTICAL CO LTD (JP) 2008-06-11 EP claimed