SCHEMBL24458799

SCHEMBL24458799

C=CC(=O)N1CC[C@@H](N2CC(C#Cc3c(-c4ccc(Cl)c(OC)c4)c4c(N)ncnc4n3CCOC)C2)[C@@H](O)C1

nearest known ligand 0.44

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
▸ ITK Q08881 1/20 0.44
▸ RET P07949 1/20 0.43
▸ KIF5B P33176 1/20 0.43
▸ FGFR1 P11362 6/20 0.42
▸ FGFR4 P22455 4/20 0.42
▸ BTK Q06187 8/20 0.41
▸ JAK2 O60674 4/20 0.41
▸ JAK3 P52333 4/20 0.41
▸ JAK1 P23458 3/20 0.41
▸ TYK2 P29597 3/20 0.41
▸ FGFR2 P21802 7/20 0.41
▸ FGFR3 P22607 3/20 0.41
▸ EGFR P00533 2/20 0.39
▸ ERBB2 P04626 1/20 0.39
▸ BLK P51451 1/20 0.39
▸ BMX P51813 1/20 0.39
▸ MAP2K1 Q02750 1/20 0.39
▸ ERBB4 Q15303 1/20 0.39
▸ KDR P35968 2/20 0.39

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
SCHEMBL31523780 1.00 ITK (0.44) ITKRETKIF5BFGFR1FGFR4
SCHEMBL24458997 0.94 ITK (0.45) ITKRETKIF5BFGFR1FGFR4
SCHEMBL31523960 0.94 ITK (0.45) ITKRETKIF5BFGFR1FGFR4
SCHEMBL31523956 0.93 ITK (0.44) ITKRETKIF5BFGFR1FGFR4
SCHEMBL24458621 0.93 ITK (0.44) ITKRETKIF5BFGFR1FGFR4
SCHEMBL24458503 0.92 RET (0.45) ITKRETKIF5BFGFR1FGFR4
SCHEMBL31523837 0.92 RET (0.45) ITKRETKIF5BFGFR1FGFR4
SCHEMBL24458531 0.92 RET (0.45) ITKRETKIF5BFGFR1FGFR4
SCHEMBL24458525 0.91 RET (0.46) ITKRETKIF5BFGFR1FGFR4
SCHEMBL31523759 0.91 RET (0.46) ITKRETKIF5BFGFR1FGFR4

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-2022109551-A1 SRC INHIBITORS AND USES THEREOF RELAY THERAPEUTICS, INC. (US) 2022-05-27 — — WO disclosed
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