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Sugi Predict / Compounds / SCHEMBL13601723

SCHEMBL13601723

SCHEMBL13601723

CCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(C(C)(C)C)n2)cc1

nearest known ligand 1.00 ✓ in ChEMBL — recovers established targets

Predicted protein targets (top 6)

geneUniProtsupporting neighboursconfidence
▸ AURKB Q96GD4 19/20 1.00
▸ AURKA O14965 15/20 1.00
▸ ABL1 P00519 1/20 0.67
▸ BCR P11274 1/20 0.67
▸ SRC P12931 1/20 0.64
▸ GSK3B P49841 1/20 0.64

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
SCHEMBL15450780 0.88 AURKB (0.78) AURKBAURKAABL1BCRSRC
SCHEMBL13004410 0.87 AURKB (0.82) AURKBAURKAABL1BCRSRC
SCHEMBL12430850 0.86 AURKB (0.75) AURKBAURKAABL1BCRSRC
SCHEMBL2961225 0.84 AURKB (0.78) AURKBAURKAABL1BCRSRC
SCHEMBL12430845 0.84 AURKB (0.78) AURKBAURKAABL1BCRSRC
SCHEMBL12510408 0.84 AURKB (0.78) AURKBAURKAABL1BCRSRC
SCHEMBL12430806 0.83 AURKB (1.00) AURKBAURKAABL1BCRSRC
SCHEMBL2960415 0.83 AURKB (0.75) AURKBAURKAABL1BCRSRC
SCHEMBL13060555 0.82 AURKB (0.72) AURKBAURKAABL1BCRSRC
SCHEMBL13004577 0.82 AURKB (1.00) AURKBAURKAABL1BCRSRC

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
US-7625913-B2 Pyrazole compounds useful as protein kinase inhibitors VERTEX PHARMACEUTICALS INCORPORATED (US) 2009-12-01 — — US disclosed
US-7531536-B2 Pyrazole compounds useful as protein kinase inhibitors VERTEX PHARMACEUTICALS INCORPORATED (US) 2009-05-12 — — US disclosed