SCHEMBL4584404

SCHEMBL4584404

O=C(CN1CCCCC1)NC1CN(C(=O)c2ccc(F)c(F)c2Nc2ccc(I)cc2F)C1I

nearest known ligand 0.57

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
MAP2K2 P36507 20/20 0.57
MAP2K1 Q02750 20/20 0.57
CHRM2 P08172 1/20 0.46
CHRM1 P11229 1/20 0.46
BRAF P15056 1/20 0.46
DRD1 P21728 1/20 0.46
TBXA2R P21731 1/20 0.46
SLC6A2 P23975 1/20 0.46
SLC6A4 P31645 1/20 0.46
ADRA1A P35348 1/20 0.46
OPRM1 P35372 1/20 0.46
DRD3 P35462 1/20 0.46
ACTR3 P61158 1/20 0.46
SLC6A3 Q01959 1/20 0.46
KCNH2 Q12809 1/20 0.46

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
SCHEMBL30220989 0.85 MAP2K1 (0.66) MAP2K2MAP2K1CHRM2CHRM1BRAF
SCHEMBL1488305 0.85 MAP2K1 (0.66) MAP2K2MAP2K1CHRM2CHRM1BRAF
SCHEMBL4346597 0.84 MAP2K2 (0.57) MAP2K2MAP2K1BRAF
Trifluoroacetic Acid SCHEMBL29413409 0.81 MAP2K1 (0.60) MAP2K2MAP2K1CHRM2CHRM1BRAF
Trifluoroacetic Acid SCHEMBL1488621 0.81 MAP2K1 (0.60) MAP2K2MAP2K1CHRM2CHRM1BRAF
SCHEMBL3262393 0.79 MAP2K2 (0.72) MAP2K2MAP2K1CHRM2CHRM1BRAF
SCHEMBL1488913 0.77 MAP2K1 (0.64) MAP2K2MAP2K1CHRM2CHRM1BRAF
SCHEMBL30221007 0.77 MAP2K1 (0.64) MAP2K2MAP2K1CHRM2CHRM1BRAF
SCHEMBL17974842 0.77 MAP2K1 (0.93) MAP2K2MAP2K1CHRM2CHRM1BRAF
SCHEMBL26114935 0.76 MAP2K2 (0.64) MAP2K2MAP2K1CHRM2CHRM1BRAF

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
WO-2008124085-A2 METHODS OF USING COMBINATIONS OF MEK AND JAK-2 INHIBITORS EXELIXIS, INC. (US) 2008-10-16 WO disclosed