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Compound Detail

CHEMBL388788

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COC(=O)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 CHEMBL388788
Phase Preclinical
Structure Type MOL
InChI Key ZCEVRGUYZFNGJD-WUPCDRHTSA-N
6
Targets
10
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

560.8
MW (Da)
6.86
ALogP
6
HBA
1
HBD
82.1
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 C34H56O6
MW 560.82
Aromatic Rings 0
Heavy Atoms 40
NP-Likeness 2.68

Activity Summary

IC50 10 meas. best 4.87

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ADMET
CHEMBL612558
 IC50 4.87 4.4575 13600.0 4
K562
CHEMBL385
 IC50 4.45 4.45 35400.0 1
KB
CHEMBL398
 IC50 4.34 4.265 45400.0 2
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.25 4.25 56600.0 1
COLO 205
CHEMBL614561
 IC50 4.24 4.24 57200.0 1
MCF7
CHEMBL387
 IC50 4.2 4.2 63600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ADMET IC50 = 13600.0 nM 4.87 Cytotoxicity against human colchicine-resistant KBC2 cells in presence of 2.5 uM... 17346076
ADMET IC50 = 31100.0 nM 4.51 Cytotoxicity against human doxorubicin-resistant K562/Adr cells after 48 hrs by ... 17346076
K562 IC50 = 35400.0 nM 4.45 Cytotoxicity against human K562 cells after 48 hrs by MTT assay 17346076
ADMET IC50 = 41100.0 nM 4.39 Cytotoxicity against human doxorubicin-resistant K562/Adr cells in presence of 1... 17346076
KB IC50 = 45400.0 nM 4.34 Cytotoxicity against human KB cells after 48 hrs by MTT assay 20363142
NON-PROTEIN TARGET IC50 = 56600.0 nM 4.25 Cytotoxicity against human multidrug-resistant KB-C2 cells after 48 hrs by MTT a... 20363142
COLO 205 IC50 = 57200.0 nM 4.24 Cytotoxicity against human COLON205 cells after 48 hrs by MTT assay 17346076
MCF7 IC50 = 63600.0 nM 4.2 Cytotoxicity against human MCF7 cells after 48 hrs by MTT assay 17346076
KB IC50 = 64200.0 nM 4.19 Cytotoxicity against human KB cells after 48 hrs by MTT assay 17346076
ADMET IC50 = 87000.0 nM 4.06 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
20363142 10.1016/j.bmc.2010.02.046 Unchecked 2
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
20363142 10.1016/j.bmc.2010.02.046 KB 1
20363142 10.1016/j.bmc.2010.02.046 NON-PROTEIN TARGET 1

Data from ChEMBL 36 via Core Engine