SCHEMBL7200368

SCHEMBL7200368

COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3OC1CC([NH])C(O)C(C)O1

nearest known ligand 0.87

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
S100A4 P26447 7/20 0.87
PAX8 Q06710 5/20 0.85
HSP90AA1 P07900 4/20 0.85
MEN1 O00255 9/20 0.85
THRB P10828 9/20 0.85
KMT2A Q03164 9/20 0.85
BLM P54132 8/20 0.85
RECQL P46063 7/20 0.85
BRCA1 P38398 6/20 0.85
SMN1; SMN2 Q16637 6/20 0.85
HIF1A Q16665 6/20 0.85
MAPT P10636 6/20 0.85
TDP1 Q9NUW8 6/20 0.85
CYP3A4 P08684 4/20 0.85
USP2 O75604 4/20 0.85
MAPK1 P28482 4/20 0.85
TOP2A P11388 4/20 0.85
HTT P42858 4/20 0.85
CYP1A2 P05177 3/20 0.85
CHRM1 P11229 3/20 0.85

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
SCHEMBL24711207 0.93 S100A4 (1.00) S100A4PAX8HSP90AA1MEN1THRB
SCHEMBL13563882 0.93 S100A4 (0.89) S100A4PAX8HSP90AA1MEN1THRB
SCHEMBL14562338 0.93 S100A4 (0.89) S100A4PAX8HSP90AA1MEN1THRB
SCHEMBL13524758 0.93 S100A4 (0.89) S100A4PAX8HSP90AA1MEN1THRB
SCHEMBL3036863 0.92 S100A4 (0.86) S100A4PAX8HSP90AA1MEN1THRB
SCHEMBL8639928 0.92 S100A4 (1.00) S100A4PAX8HSP90AA1MEN1THRB
SCHEMBL29338082 0.92 S100A4 (1.00) S100A4PAX8HSP90AA1MEN1THRB
Daunorubicin SCHEMBL12864552 0.92 MEN1 (1.00) S100A4PAX8HSP90AA1MEN1THRB
Daunorubicin SCHEMBL319903 0.92 MEN1 (1.00) S100A4PAX8HSP90AA1MEN1THRB
Daunorubicin SCHEMBL13840952 0.92 MEN1 (1.00) S100A4PAX8HSP90AA1MEN1THRB

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-1995015983-A1 PROCESS FOR IMMOBILISING BIOMOLECULES AND AFFINITY LIGANDS ON POLYMER CARRIERS GLUESENKAMP KARL HEINZ (DE) 1995-06-15 WO claimed
US-6602692-B1 Reacting a water insoluble matrix having amino groups such as membranes, resins, microtiter plates, with an activating cyclobutene such as 1,2-diethoxycyclobut-1-en-3,4-dione and then incubating with an amino-functional protein GLUESENKAMP KARL-HEINZ (DE) 2003-08-05 US disclosed