SCHEMBL6832308

SCHEMBL6832308

CCC(C)COc1cc(C)[n+]([O-])c(N)n1

nearest known ligand 0.40

Predicted protein targets (top 10)

geneUniProtsupporting neighboursconfidence
TLR8 Q9NR97 1/20 0.40
CDK1 P06493 1/20 0.39
CCNB1 P14635 1/20 0.39
CCNA2 P20248 1/20 0.39
CDK2 P24941 1/20 0.39
CCNA1 P78396 1/20 0.39
MCHR1 Q99705 1/20 0.37
GPBAR1 Q8TDU6 1/20 0.32
SCN4A P35499 2/20 0.31
GPR88 Q9GZN0 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
SCHEMBL8687585 0.82 ALDH1A1 (0.40) TLR8
SCHEMBL8692203 0.79 MAPT (0.37) TLR8CDK1CCNB1CCNA2CDK2
SCHEMBL8689288 0.78 MEN1 (0.38) TLR8CDK1CCNB1CCNA2CDK2
SCHEMBL8692199 0.75 MAPT (0.34) TLR8CDK1CCNB1CCNA2CDK2
SCHEMBL8686884 0.75 NUDT1 (0.54)
SCHEMBL8692425 0.73 ALDH1A1 (0.35)
SCHEMBL8692276 0.71 NUDT1 (0.50) CDK1CCNB1CCNA2CDK2CCNA1
SCHEMBL6832705 0.69 CDK1 (0.40) CDK1CCNB1CCNA2CDK2CCNA1
SCHEMBL6834942 0.69 CDK2 (0.42) CDK1CCNB1CCNA2CDK2CCNA1
SCHEMBL6403682 0.67 ALDH1A1 (0.41) TLR8

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-1463483-A1 NEW COMPOSITION Ponsus Pharma AB (SE) 2004-10-06 EP disclosed
WO-2003055454-A1 NEW COMPOSITION PONSUS PHARMA AB (SE) 2003-07-10 WO disclosed