SCHEMBL4440361

SCHEMBL4440361

COc1ccc(C(CCc2ccc(C(F)(F)F)cc2)N[S+]([O-])C(C)(C)C)cc1

nearest known ligand 0.53

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
MEN1 O00255 3/20 0.53
KMT2A Q03164 3/20 0.53
CCR3 P51677 3/20 0.43
KCNH2 Q12809 2/20 0.39
KCNA5 P22460 1/20 0.39
BACE1 P56817 1/20 0.39
BMP1 P13497 1/20 0.39
SLC6A9 P48067 1/20 0.38
HTT P42858 1/20 0.38
SMN1; SMN2 Q16637 1/20 0.38
TP53 P04637 1/20 0.37
KDM4E B2RXH2 1/20 0.37
POLB P06746 1/20 0.37
MAPT P10636 1/20 0.37
MAPK1 P28482 1/20 0.37
L3MBTL1 Q9Y468 1/20 0.37
PDE2A O00408 1/20 0.36
CYP2D6 P10635 1/20 0.36
UTS2R Q9UKP6 1/20 0.36
ACP1 P24666 1/20 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
SCHEMBL4432287 0.88 KMT2A (0.49) MEN1KMT2ACCR3HTTSMN1; SMN2
SCHEMBL4428027 0.88 CASR (0.48) MEN1KMT2ACCR3HTTSMN1; SMN2
SCHEMBL8163235 0.86 KCNH2 (0.51) MEN1KMT2AKCNH2UTS2RTMEM97
SCHEMBL2320170 0.86 CCR3 (0.42) MEN1KMT2ACCR3KCNH2HTT
SCHEMBL4429764 0.86 CASR (0.41) MEN1KMT2ASMN1; SMN2MAPTMAPK1
SCHEMBL4428090 0.84 KCNH2 (0.41) MEN1KMT2ACCR3KCNH2MAPT
SCHEMBL4435446 0.78 MEN1 (0.39) MEN1KMT2AKCNH2BACE1ACP1
SCHEMBL4931589 0.76 EEF2K (0.40) MEN1KMT2AKCNA5PDE2AUTS2R
SCHEMBL4936269 0.76 FAAH (0.41) KCNA5MAPTMAPK1L3MBTL1PDE2A
SCHEMBL18791305 0.75 MGAT2 (0.36) KCNH2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2114867-A1 AMINOAMIDES AS OREXIN ANTAGONISTS F. Hoffmann-Roche AG (CH) 2009-11-11 EP disclosed
WO-2008107335-A1 AMINOAMIDES AS OREXIN ANTAGONISTS F. HOFFMANN-LA ROCHE AG (CH) 2008-09-12 WO disclosed