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Compound Detail

CHEMBL225565

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CC(=O)O[C@@H]1C[C@@H]2[C@@]3(C)CC[C@@H](OC(C)=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 CHEMBL225565
Phase Preclinical
Structure Type MOL
InChI Key MRCMHQPBXBYCBW-KOUBWJFZSA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

560.8
MW (Da)
6.85
ALogP
6
HBA
1
HBD
82.1
PSA (Ų)
0.38
QED
2
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C34H56O6
MW 560.82
Aromatic Rings 0
Heavy Atoms 40
NP-Likeness 2.93

Activity Summary

IC50 8 meas. best 5.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ADMET
CHEMBL612558
 IC50 5.52 4.7075 3000.0 4
K562
CHEMBL385
 IC50 4.58 4.58 26200.0 1
KB
CHEMBL398
 IC50 4.46 4.46 35100.0 1
COLO 205
CHEMBL614561
 IC50 4.24 4.24 58000.0 1
MCF7
CHEMBL387
 IC50 4.11 4.11 78400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ADMET IC50 = 3000.0 nM 5.52 Cytotoxicity against human colchicine-resistant KBC2 cells in presence of 2.5 uM... 17346076
ADMET IC50 = 23900.0 nM 4.62 Cytotoxicity against human doxorubicin-resistant K562/Adr cells in presence of 1... 17346076
K562 IC50 = 26200.0 nM 4.58 Cytotoxicity against human K562 cells after 48 hrs by MTT assay 17346076
ADMET IC50 = 33200.0 nM 4.48 Cytotoxicity against human doxorubicin-resistant K562/Adr cells after 48 hrs by ... 17346076
KB IC50 = 35100.0 nM 4.46 Cytotoxicity against human KB cells after 48 hrs by MTT assay 17346076
COLO 205 IC50 = 58000.0 nM 4.24 Cytotoxicity against human COLON205 cells after 48 hrs by MTT assay 17346076
ADMET IC50 = 62200.0 nM 4.21 Cytotoxicity against human colchicine-resistant KBC2 cells after 48 hrs by MTT a... 17346076
MCF7 IC50 = 78400.0 nM 4.11 Cytotoxicity against human MCF7 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