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Compound Detail

CHEMBL225562

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CC(=O)O[C@@H]1C[C@@H]2[C@@]3(C)CC[C@@H](O)C(C)(C)[C@@H]3CC[C@@]2(C)[C@]2(C)CC[C@H]([C@]3(C)CC[C@H](C(C)(C)O)O3)[C@@H]12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL225562
Phase Preclinical
Structure Type MOL
InChI Key YJMRWBFGYRRLNZ-SYURTPLQSA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

518.8
MW (Da)
6.28
ALogP
5
HBA
2
HBD
76.0
PSA (Ų)
0.43
QED
2
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 C32H54O5
MW 518.78
Aromatic Rings 0
Heavy Atoms 37
NP-Likeness 3.15

Activity Summary

IC50 8 meas. best 5.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ADMET
CHEMBL612558
 IC50 5.46 4.92 3500.0 4
K562
CHEMBL385
 IC50 4.56 4.56 27500.0 1
MCF7
CHEMBL387
 IC50 4.47 4.47 34200.0 1
KB
CHEMBL398
 IC50 4.44 4.44 36500.0 1
COLO 205
CHEMBL614561
 IC50 4.43 4.43 36700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ADMET IC50 = 3500.0 nM 5.46 Cytotoxicity against human colchicine-resistant KBC2 cells in presence of 2.5 uM... 17346076
ADMET IC50 = 15300.0 nM 4.82 Cytotoxicity against human doxorubicin-resistant K562/Adr cells in presence of 1... 17346076
ADMET IC50 = 15400.0 nM 4.81 Cytotoxicity against human doxorubicin-resistant K562/Adr cells after 48 hrs by ... 17346076
ADMET IC50 = 25700.0 nM 4.59 Cytotoxicity against human colchicine-resistant KBC2 cells after 48 hrs by MTT a... 17346076
K562 IC50 = 27500.0 nM 4.56 Cytotoxicity against human K562 cells after 48 hrs by MTT assay 17346076
MCF7 IC50 = 34200.0 nM 4.47 Cytotoxicity against human MCF7 cells after 48 hrs by MTT assay 17346076
KB IC50 = 36500.0 nM 4.44 Cytotoxicity against human KB cells after 48 hrs by MTT assay 17346076
COLO 205 IC50 = 36700.0 nM 4.43 Cytotoxicity against human COLON205 cells after 48 hrs by MTT assay 17346076

Literature References

PubMed DOI Target Context # Activities
17346076 10.1021/np060631s ADMET 4
17346076 10.1021/np060631s KB 1
17346076 10.1021/np060631s K562 1
17346076 10.1021/np060631s MCF7 1
17346076 10.1021/np060631s COLO 205 1

Data from ChEMBL 36 via Core Engine