SCHEMBL21856678

SCHEMBL21856678

CN(C)C(=O)Cn1c(N)c(C#N)c2cc(Oc3ccc(NC(=O)CN)cc3)ccc21

nearest known ligand 1.00 ✓ in ChEMBL — recovers established targets

Predicted protein targets (top 7)

geneUniProtsupporting neighboursconfidence
PFKFB1 P16118 14/20 1.00
PFKFB3 Q16875 13/20 1.00
PFKFB2 O60825 12/20 1.00
AS3MT Q9HBK9 7/20 1.00
NSD2 O96028 5/20 0.78
DOT1L Q8TEK3 2/20 0.78
RORC P51449 3/20 0.39

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
SCHEMBL21856721 0.88 PFKFB2 (1.00) PFKFB1PFKFB3PFKFB2AS3MTNSD2
SCHEMBL21856750 0.85 PFKFB1 (1.00) PFKFB1PFKFB3PFKFB2AS3MTNSD2
SCHEMBL21856686 0.84 PFKFB1 (1.00) PFKFB1PFKFB3PFKFB2AS3MTNSD2
SCHEMBL21856753 0.83 PFKFB2 (1.00) PFKFB1PFKFB3PFKFB2AS3MTNSD2
SCHEMBL5857288 0.72 PFKFB2 (1.00) PFKFB1PFKFB3PFKFB2AS3MTNSD2
SCHEMBL21856792 0.71 PFKFB3 (1.00) PFKFB1PFKFB3PFKFB2AS3MTNSD2
SCHEMBL5858337 0.69 AS3MT (0.64) PFKFB1PFKFB3PFKFB2AS3MTNSD2
SCHEMBL11645090 0.69 KMT2A (0.71) PFKFB1PFKFB3PFKFB2AS3MTNSD2
SCHEMBL5858514 0.69 AS3MT (0.63) PFKFB1PFKFB3PFKFB2AS3MTNSD2
SCHEMBL11642720 0.68 PFKFB2 (0.60) PFKFB1PFKFB3PFKFB2AS3MTNSD2

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-2020080979-A1 PFKFB3 INHIBITORS AND THEIR USES GERO DISCOVERY LIMITED LIABILITY COMPANY (RU) 2020-04-23 WO claimed
WO-2020080979-A1 PFKFB3 INHIBITORS AND THEIR USES GERO DISCOVERY LIMITED LIABILITY COMPANY (RU) 2020-04-23 WO disclosed