SCHEMBL28456717

SCHEMBL28456717

COc1ccc(-c2nn(C(C)C)c3ncnc(N)c23)cc1[N+](=O)[O-]

nearest known ligand 0.74

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
▸ SRC P12931 19/20 0.74
▸ ABL1 P00519 17/20 0.74
▸ EGFR P00533 15/20 0.74
▸ HCK P08631 14/20 0.74
▸ PIK3CD O00329 14/20 0.74
▸ KDR P35968 14/20 0.74
▸ PIK3CA P42336 14/20 0.74
▸ PIK3CG P48736 14/20 0.74
▸ PRKDC P78527 14/20 0.74
▸ PIK3CB P42338 13/20 0.74
▸ MTOR P42345 13/20 0.74
▸ EPHB4 P54760 13/20 0.74
▸ PI4KB Q9UBF8 12/20 0.74
▸ LCK P06239 1/20 0.61
▸ EPHA3 P29320 1/20 0.61
▸ CSK P41240 1/20 0.61
▸ BACE1 P56817 1/20 0.57

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
SCHEMBL28451646 0.86 ABL1 (0.69) SRCABL1EGFRHCKPIK3CD
SCHEMBL2469676 0.85 SRC (1.00) SRCABL1EGFRHCKPIK3CD
SCHEMBL24096879 0.84 SRC (0.69) SRCABL1EGFRHCKPIK3CD
SCHEMBL24096736 0.84 SRC (0.72) SRCABL1EGFRHCKPIK3CD
SCHEMBL29388023 0.83 SRC (1.00) SRCABL1EGFRHCKPIK3CD
SCHEMBL12437010 0.83 SRC (1.00) SRCABL1EGFRHCKPIK3CD
SCHEMBL2433214 0.82 SRC (1.00) SRCABL1EGFRHCKPIK3CD
SCHEMBL14574665 0.81 SRC (0.87) SRCABL1EGFRHCKPIK3CD
SCHEMBL2468434 0.81 SRC (0.83) SRCABL1EGFRHCKPIK3CD
SCHEMBL1319283 0.81 SRC (0.69) SRCABL1EGFRHCKPIK3CD

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
CN-111606910-A Synthesis process of antitumor drug Sapanisiertib 药璞(上海)医药科技有限公司 2020-09-01 — — CN disclosed
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