SCHEMBL24458913

SCHEMBL24458913

C=CC(=O)NCC(=O)N1C[C@@H]2[C@@H](C#Cc3c(-c4ccc(Oc5ccccc5)cc4)c4c(N)ncnc4n3C)[C@@H]2C1

nearest known ligand 0.56

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
▸ BTK Q06187 20/20 0.56
▸ BLK P51451 2/20 0.52
▸ EGFR P00533 2/20 0.52
▸ ITK Q08881 2/20 0.52
▸ ERBB2 P04626 1/20 0.52
▸ RET P07949 1/20 0.52
▸ PDGFRB P09619 1/20 0.52
▸ FLT3 P36888 1/20 0.52
▸ TEC P42680 1/20 0.52
▸ TXK P42681 1/20 0.52
▸ BMX P51813 1/20 0.52
▸ ERBB4 Q15303 1/20 0.52
▸ LCK P06239 1/20 0.50
▸ JAK3 P52333 1/20 0.50

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
SCHEMBL31523943 1.00 BTK (0.56) BTKBLKEGFRITKERBB2
SCHEMBL24458544 0.91 BTK (0.47) BTKBLKEGFRITKERBB2
SCHEMBL31523720 0.91 BTK (0.47) BTKBLKEGFRITKERBB2
SCHEMBL31523992 0.88 BTK (0.53) BTKBLKEGFRITKERBB2
SCHEMBL31523885 0.88 BTK (0.53) BTKBLKEGFRITKERBB2
SCHEMBL24458766 0.88 BTK (0.53) BTKBLKEGFRITKERBB2
SCHEMBL24458790 0.85 BTK (0.52) BTKBLKEGFRITKERBB2
SCHEMBL24459061 0.83 BTK (0.58) BTKBLKEGFRITKERBB2
SCHEMBL24458677 0.82 BTK (0.39) BTKBLKEGFRITKERBB2
SCHEMBL31523783 0.82 BTK (0.39) BTKBLKEGFRITKERBB2

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
Send feedback