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Compound Detail

CHEMBL212074

USTILOXIN A
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CC[C@@]1(C)Oc2cc(c([S+]([O-])C[C@@H](O)C[C@H](N)C(=O)O)cc2O)[C@@H](O)[C@H](NC)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]1C(=O)NCC(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL212074
Name USTILOXIN A
Phase Preclinical
Structure Type MOL
InChI Key QRLBQXQEGMBXFM-MWFNQMQISA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

673.7
MW (Da)
-2.33
ALogP
12
HBA
10
HBD
292.9
PSA (Ų)
0.10
QED
3
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C28H43N5O12S
MW 673.74
Aromatic Rings 1
Heavy Atoms 46
NP-Likeness 1.53

Activity Summary

IC50 2 meas. best 5.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tubulin
CHEMBL2095182
 IC50 5.96 5.96 1100.0 1
CA46
CHEMBL612566
 IC50 5.6 5.6 2500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tubulin IC50 = 1100.0 nM 5.96 Inhibition of tubulin polymerization 16837194
CA46 IC50 = 2500.0 nM 5.6 Cytotoxicity against human CA46 cell line 16837194

Literature References

PubMed DOI Target Context # Activities
16837194 10.1016/j.bmcl.2006.06.071 Tubulin 1
16837194 10.1016/j.bmcl.2006.06.071 CA46 1

Data from ChEMBL 36 via Core Engine