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Compound Detail

CHEMBL224087

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CC(=O)O[C@@H]1CC[C@]2(C)[C@H]3CC[C@@H]4[C@@H]([C@]5(C)CC[C@H](C(C)(C)O)O5)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL224087
Phase Preclinical
Structure Type MOL
InChI Key MYKPKZPRXSYQEQ-DGCVXKJQSA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

502.8
MW (Da)
7.31
ALogP
4
HBA
1
HBD
55.8
PSA (Ų)
0.41
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 C32H54O4
MW 502.78
Aromatic Rings 0
Heavy Atoms 36
NP-Likeness 2.96

Activity Summary

IC50 8 meas. best 4.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
K562
CHEMBL385
 IC50 4.38 4.38 41600.0 1
ADMET
CHEMBL612558
 IC50 4.36 4.22 43600.0 4
KB
CHEMBL398
 IC50 4.35 4.35 44800.0 1
MCF7
CHEMBL387
 IC50 4.32 4.32 47500.0 1
COLO 205
CHEMBL614561
 IC50 4.27 4.27 54200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
K562 IC50 = 41600.0 nM 4.38 Cytotoxicity against human K562 cells after 48 hrs by MTT assay 17346076
ADMET IC50 = 43600.0 nM 4.36 Cytotoxicity against human colchicine-resistant KBC2 cells in presence of 2.5 uM... 17346076
KB IC50 = 44800.0 nM 4.35 Cytotoxicity against human KB cells after 48 hrs by MTT assay 17346076
MCF7 IC50 = 47500.0 nM 4.32 Cytotoxicity against human MCF7 cells after 48 hrs by MTT assay 17346076
ADMET IC50 = 50500.0 nM 4.3 Cytotoxicity against human doxorubicin-resistant K562/Adr cells after 48 hrs by ... 17346076
COLO 205 IC50 = 54200.0 nM 4.27 Cytotoxicity against human COLON205 cells after 48 hrs by MTT assay 17346076
ADMET IC50 = 68300.0 nM 4.17 Cytotoxicity against human doxorubicin-resistant K562/Adr cells in presence of 1... 17346076
ADMET IC50 = 89600.0 nM 4.05 Cytotoxicity against human colchicine-resistant KBC2 cells after 48 hrs by MTT a... 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