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Compound Detail

CHEMBL224814

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

Basic Information

ChEMBL ID CHEMBL224814
Phase Preclinical
Structure Type MOL
InChI Key WLFYAHQFDJKVSZ-QCIZWGLLSA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

458.7
MW (Da)
6.71
ALogP
3
HBA
2
HBD
57.5
PSA (Ų)
0.45
QED
1
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 C30H50O3
MW 458.73
Aromatic Rings 0
Heavy Atoms 33
NP-Likeness 3.12

Activity Summary

IC50 8 meas. best 4.53

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ADMET
CHEMBL612558
 IC50 4.53 4.3475 29800.0 4
K562
CHEMBL385
 IC50 4.4 4.4 40200.0 1
COLO 205
CHEMBL614561
 IC50 4.23 4.23 58800.0 1
KB
CHEMBL398
 IC50 4.15 4.15 70200.0 1
MCF7
CHEMBL387
 IC50 4.14 4.14 73100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ADMET IC50 = 29800.0 nM 4.53 Cytotoxicity against human colchicine-resistant KBC2 cells in presence of 2.5 uM... 17346076
ADMET IC50 = 35900.0 nM 4.45 Cytotoxicity against human doxorubicin-resistant K562/Adr cells after 48 hrs by ... 17346076
K562 IC50 = 40200.0 nM 4.4 Cytotoxicity against human K562 cells after 48 hrs by MTT assay 17346076
ADMET IC50 = 50400.0 nM 4.3 Cytotoxicity against human doxorubicin-resistant K562/Adr cells in presence of 1... 17346076
COLO 205 IC50 = 58800.0 nM 4.23 Cytotoxicity against human COLON205 cells after 48 hrs by MTT assay 17346076
KB IC50 = 70200.0 nM 4.15 Cytotoxicity against human KB cells after 48 hrs by MTT assay 17346076
MCF7 IC50 = 73100.0 nM 4.14 Cytotoxicity against human MCF7 cells after 48 hrs by MTT assay 17346076
ADMET IC50 = 78500.0 nM 4.11 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