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SCHEMBL16585558

SCHEMBL16585558

Cc1nc(C)c(-c2ccc3c(c2)CCC(C)N3C(=O)c2ccc(O)cc2O)s1

nearest known ligand 1.00 ✓ in ChEMBL — recovers established targets

Predicted protein targets (top 4)

geneUniProtsupporting neighboursconfidence
▸ PDK1 Q15118 20/20 1.00
▸ PDK2 Q15119 20/20 1.00
▸ PDK3 Q15120 20/20 1.00
▸ PDK4 Q16654 20/20 1.00

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
SCHEMBL16589800 0.87 PDK1 (1.00) PDK1PDK2PDK3PDK4
SCHEMBL16589614 0.82 PDK1 (0.77) PDK1PDK2PDK3PDK4
SCHEMBL16589657 0.81 PDK1 (1.00) PDK1PDK2PDK3PDK4
SCHEMBL16590142 0.81 PDK1 (1.00) PDK1PDK2PDK3PDK4
SCHEMBL16589654 0.79 PDK1 (1.00) PDK1PDK2PDK3PDK4
SCHEMBL16585814 0.79 PDK1 (1.00) PDK1PDK2PDK3PDK4
SCHEMBL16590187 0.79 PDK1 (0.83) PDK1PDK2PDK3PDK4
SCHEMBL16589658 0.78 PDK1 (1.00) PDK1PDK2PDK3PDK4
SCHEMBL16589930 0.78 PDK1 (1.00) PDK1PDK2PDK3PDK4
SCHEMBL16589647 0.77 PDK1 (1.00) PDK1PDK2PDK3PDK4

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
WO-2015040424-A1 TETRAHYDROISOQUINOLINE COMPOUNDS AND THEIR USE AS PYRUVATE DEHYDROGENASE KINASE INHIBITORS VERNALIS (R&D) LIMITED (GB) 2015-03-26 — — WO disclosed
WO-2015040424-A1 TETRAHYDROISOQUINOLINE COMPOUNDS AND THEIR USE AS PYRUVATE DEHYDROGENASE KINASE INHIBITORS VERNALIS (R&D) LIMITED (GB) 2015-03-26 — — WO disclosed
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