SCHEMBL13959986

SCHEMBL13959986

CNCCN(C)c1cc(NC(=O)c2ccc(C)c(N3C=C(c4cnn(C)c4C)NN3)c2)cc(C(F)(F)F)c1F

nearest known ligand 0.34

Predicted protein targets (top 10)

geneUniProtsupporting neighboursconfidence
ABL1 P00519 4/20 0.34
BCR P11274 4/20 0.34
BRAF P15056 11/20 0.34
TEK Q02763 1/20 0.33
EGFR P00533 2/20 0.33
HTR2A P28223 1/20 0.33
DDR1 Q08345 2/20 0.32
DDR2 Q16832 2/20 0.32
FLT1 P17948 1/20 0.32
KDR P35968 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
SCHEMBL13960481 0.87 BRAF (0.40) ABL1BRAF
SCHEMBL13960017 0.87 BRAF (0.38) ABL1BCRBRAFEGFRHTR2A
SCHEMBL12465106 0.84 ABL1 (0.48) ABL1BCRBRAF
SCHEMBL17612910 0.79 BRAF (0.40) BRAF
SCHEMBL12398402 0.78 ABL1 (0.49) ABL1BCRBRAF
SCHEMBL13960524 0.77 BRAF (0.42) ABL1BCRBRAFDDR1DDR2
SCHEMBL12398650 0.77 ABL1 (0.42) ABL1BCRTEKFLT1KDR
SCHEMBL17612903 0.77 BRAF (0.34) BRAFEGFRHTR2AFLT1KDR
SCHEMBL13960499 0.77 BRAF (0.48) ABL1BCRBRAFEGFRDDR1
SCHEMBL13960483 0.77 BTK (0.43) ABL1BCRBRAFDDR2

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-2009003999-A2 CHEMICAL COMPOUNDS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2009-01-08 WO disclosed