SCHEMBL31455220

SCHEMBL31455220

COC(=O)[C@H]1CC[C@H](C(=O)Nc2ccc(Nc3cc(-c4ccccn4)ccc3N)c(C)n2)CC1

nearest known ligand 0.49

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
ABL1 P00519 2/20 0.49
GSK3B P49841 2/20 0.45
DYRK1A Q13627 2/20 0.45
ADORA2A P29274 2/20 0.44
ADORA2B P29275 2/20 0.44
ADORA1 P30542 2/20 0.44
HDAC1 Q13547 8/20 0.44
HDAC2 Q92769 8/20 0.44
HDAC3 O15379 4/20 0.44
TYK2 P29597 2/20 0.41
KDM4E B2RXH2 2/20 0.41
HSD17B10 Q99714 2/20 0.41
NPC1 O15118 2/20 0.40
RAB9A P51151 2/20 0.40
SMN1; SMN2 Q16637 2/20 0.40
LMNA P02545 1/20 0.40
WNT1 P04628 1/20 0.40

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
SCHEMBL31455279 0.94 ABL1 (0.48) ABL1GSK3BDYRK1AADORA2AADORA2B
SCHEMBL31455073 0.89 HDAC1 (0.50) GSK3BDYRK1AADORA2AADORA1HDAC1
SCHEMBL31455538 0.87 ABL1 (0.47) ABL1GSK3BDYRK1AADORA2AADORA2B
SCHEMBL31455065 0.76 ABCB1 (0.44) GSK3BDYRK1AADORA2AADORA1HDAC1
SCHEMBL31455325 0.75 HDAC1 (0.41) GSK3BADORA2AADORA1HDAC1HDAC2
SCHEMBL31455476 0.72 AKT1 (0.44) ABL1GSK3BDYRK1AKDM4EHSD17B10
SCHEMBL31455042 0.72 AKT1 (0.44) ABL1GSK3BDYRK1AKDM4EHSD17B10
SCHEMBL31455274 0.71 HDAC1 (0.38) GSK3BADORA2AADORA1HDAC1HDAC2
SCHEMBL31455813 0.70 HDAC2 (0.52) HDAC1HDAC2HDAC3
SCHEMBL10287930 0.67 ABL1 (1.00) ABL1GSK3BDYRK1A

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
WO-2025059577-A1 SUBSTITUTED AMINOPYRIDINE COMPOUNDS FOR USE AS AKT1 INHIBITORS ATAVISTIK BIO, INC. (US) 2025-03-20 WO disclosed