Sugi Predict

Sugi Predict / Compounds / SCHEMBL21856681

SCHEMBL21856681

SCHEMBL21856681

N#Cc1cn(CC2CCOCC2)c2ccc(Oc3ccc(NC(=O)[C@@H]4CCCN4)cc3)cc12

nearest known ligand 1.00 ✓ in ChEMBL — recovers established targets

Predicted protein targets (top 3)

geneUniProtsupporting neighboursconfidence
▸ PFKFB3 Q16875 20/20 1.00
▸ PFKFB1 P16118 19/20 1.00
▸ PFKFB2 O60825 16/20 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
SCHEMBL28644324 0.92 PFKFB3 (0.85) PFKFB3PFKFB1PFKFB2
SCHEMBL21856810 0.87 PFKFB3 (1.00) PFKFB3PFKFB1PFKFB2
SCHEMBL21856796 0.87 PFKFB3 (1.00) PFKFB3PFKFB1PFKFB2
SCHEMBL21856838 0.85 PFKFB3 (1.00) PFKFB3PFKFB1PFKFB2
SCHEMBL28636742 0.85 PFKFB3 (0.82) PFKFB3PFKFB1PFKFB2
SCHEMBL21856777 0.85 PFKFB3 (1.00) PFKFB3PFKFB1PFKFB2
SCHEMBL30527280 0.85 PFKFB3 (1.00) PFKFB3PFKFB1PFKFB2
SCHEMBL21857526 0.85 PFKFB3 (1.00) PFKFB3PFKFB1PFKFB2
SCHEMBL21856704 0.84 PFKFB3 (1.00) PFKFB3PFKFB1PFKFB2
SCHEMBL21856820 0.84 PFKFB3 (1.00) PFKFB3PFKFB1PFKFB2

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 3 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
WO-2020080979-A1 PFKFB3 INHIBITORS AND THEIR USES GERO DISCOVERY LIMITED LIABILITY COMPANY (RU) 2020-04-23 — — WO claimed
CN-113396145-A PFKFB3 inhibitors and uses thereof 盖罗发现有限责任公司 2021-09-14 — — CN disclosed
WO-2020080979-A1 PFKFB3 INHIBITORS AND THEIR USES GERO DISCOVERY LIMITED LIABILITY COMPANY (RU) 2020-04-23 — — WO disclosed