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Compound Detail

CHEMBL2047411

WITHARISTATIN
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CC1=C(CO)C(=O)O[C@@H]([C@@H](C)C2=CC[C@H]3[C@@H]4C[C@H]5O[C@]56[C@@H](O)C=CC(=O)[C@]6(C)[C@H]4CC[C@]23C)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2047411
Name WITHARISTATIN
Phase Preclinical
Structure Type MOL
InChI Key UFEAJHDMQVGVJI-NODKRQMBSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

468.6
MW (Da)
3.27
ALogP
6
HBA
2
HBD
96.4
PSA (Ų)
0.37
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C28H36O6
MW 468.59
Aromatic Rings 0
Heavy Atoms 34
NP-Likeness 3.84

Activity Summary

IC50 8 meas. best 6.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 6.52 6.22 300.0 2
A549
CHEMBL392
 IC50 5.64 5.51 2300.0 2
Vero
CHEMBL391
 IC50 5.58 5.525 2600.0 2
HeLa
CHEMBL399
 IC50 5.57 5.515 2700.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 300.0 nM 6.52 Cytotoxicity against human MCF7 cells assessed as cell viability after 72 hrs by... 22705001
MCF7 IC50 = 1200.0 nM 5.92 Cytotoxicity against human MCF7 cells assessed as cell viability after 48 hrs by... 22705001
A549 IC50 = 2300.0 nM 5.64 Cytotoxicity against human A549 cells assessed as cell viability after 72 hrs by... 22705001
Vero IC50 = 2600.0 nM 5.58 Cytotoxicity against african green monkey Vero cells assessed as cell viability ... 22705001
HeLa IC50 = 2700.0 nM 5.57 Cytotoxicity against human HeLa cells assessed as cell viability after 72 hrs by... 22705001
Vero IC50 = 3400.0 nM 5.47 Cytotoxicity against african green monkey Vero cells assessed as cell viability ... 22705001
HeLa IC50 = 3500.0 nM 5.46 Cytotoxicity against human HeLa cells assessed as cell viability after 48 hrs by... 22705001
A549 IC50 = 4200.0 nM 5.38 Cytotoxicity against human A549 cells assessed as cell viability after 48 hrs by... 22705001

Literature References

PubMed DOI Target Context # Activities
22705001 10.1016/j.ejmech.2012.05.032 HeLa 13
22705001 10.1016/j.ejmech.2012.05.032 Caspase-3 4
22705001 10.1016/j.ejmech.2012.05.032 Vero 3
22705001 10.1016/j.ejmech.2012.05.032 A549 2
22705001 10.1016/j.ejmech.2012.05.032 MCF7 2

Data from ChEMBL 36 via Core Engine