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Compound Detail

CHEMBL361715

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CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3cccc(Cl)c3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@H](C=C(C)C)NC(=O)OC(C)(C)C)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL361715
Phase Preclinical
Structure Type MOL
InChI Key SVRRHQYVJSIUMO-LYEXFJIESA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

862.4
MW (Da)
4.08
ALogP
15
HBA
4
HBD
230.5
PSA (Ų)
0.16
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C43H56ClNO15
MW 862.37
Aromatic Rings 1
Heavy Atoms 60
NP-Likeness 1.94

Activity Summary

IC50 2 meas. best 10.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 10.7 10.7 0.0 1
A549
CHEMBL392
 IC50 10.52 10.52 0.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 0.02 nM 10.7 Compound was tested for its cytotoxicity by inhibiting the growth of MCF-7 cell ... 15225730
A549 IC50 = 0.03 nM 10.52 Compound was tested for its cytotoxicity by inhibiting the growth of A-549 cell ... 15225730

Literature References

PubMed DOI Target Context # Activities
15225730 10.1016/j.bmcl.2004.05.027 A549 1
15225730 10.1016/j.bmcl.2004.05.027 MCF7 1

Data from ChEMBL 36 via Core Engine