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Compound Detail

CHEMBL224431

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CC(C)(O)[C@H]1CC[C@@](C)([C@H]2CC[C@]3(C)[C@@H]2CC[C@@H]2[C@@]4(C)CC[C@@H](OC(=O)CC(=O)O)C(C)(C)[C@@H]4CC[C@]23C)O1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL224431
Phase Preclinical
Structure Type MOL
InChI Key PYEPYIQOBUHNRP-ZLPWZIBNSA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

546.8
MW (Da)
6.77
ALogP
5
HBA
2
HBD
93.1
PSA (Ų)
0.29
QED
2
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C33H54O6
MW 546.79
Aromatic Rings 0
Heavy Atoms 39
NP-Likeness 2.82

Activity Summary

IC50 8 meas. best 4.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ADMET
CHEMBL612558
 IC50 4.37 4.26 42500.0 4
COLO 205
CHEMBL614561
 IC50 4.25 4.25 55600.0 1
K562
CHEMBL385
 IC50 4.24 4.24 57500.0 1
KB
CHEMBL398
 IC50 4.22 4.22 60800.0 1
MCF7
CHEMBL387
 IC50 4.19 4.19 64100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ADMET IC50 = 42500.0 nM 4.37 Cytotoxicity against human doxorubicin-resistant K562/Adr cells in presence of 1... 17346076
ADMET IC50 = 47200.0 nM 4.33 Cytotoxicity against human doxorubicin-resistant K562/Adr cells after 48 hrs by ... 17346076
COLO 205 IC50 = 55600.0 nM 4.25 Cytotoxicity against human COLON205 cells after 48 hrs by MTT assay 17346076
K562 IC50 = 57500.0 nM 4.24 Cytotoxicity against human K562 cells after 48 hrs by MTT assay 17346076
KB IC50 = 60800.0 nM 4.22 Cytotoxicity against human KB cells after 48 hrs by MTT assay 17346076
MCF7 IC50 = 64100.0 nM 4.19 Cytotoxicity against human MCF7 cells after 48 hrs by MTT assay 17346076
ADMET IC50 = 65500.0 nM 4.18 Cytotoxicity against human colchicine-resistant KBC2 cells in presence of 2.5 uM... 17346076
ADMET IC50 = 69600.0 nM 4.16 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