Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL469945

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CC1=C(CO)C(=O)O[C@@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H]5O[C@]56[C@@H](O)[C@@H](OS(=O)(=O)O)CC(=O)[C@]6(C)[C@H]4CC[C@]23C)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL469945
Phase Preclinical
Structure Type MOL
InChI Key DVTZXBWRHRFDEE-WQWZRYHASA-N
10
Targets
16
Activities
1
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

568.7
MW (Da)
2.37
ALogP
9
HBA
3
HBD
160.0
PSA (Ų)
0.26
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 C28H40O10S
MW 568.69
Aromatic Rings 0
Heavy Atoms 39
NP-Likeness 3.45

Activity Summary

IC50 16 meas. best 6.94

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MM1.S
CHEMBL4296471
 IC50 6.94 6.94 115.0 1
Unchecked
CHEMBL612545
 IC50 6.89 6.275 129.0 2
B16-F10
CHEMBL612656
 IC50 6.75 6.75 180.0 1
RPMI-8226
CHEMBL614882
 IC50 6.66 5.865 218.0 2
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.57 5.75 270.0 4
Nuclear factor NF-kappa-B complex
CHEMBL2094258
 IC50 6.04 6.04 913.0 1
ADMET
CHEMBL612558
 IC50 5.85 5.265 1400.0 2
SK-MEL-28
CHEMBL614919
 IC50 5.29 5.29 5100.0 1
MCF7
CHEMBL387
 IC50 4.75 4.75 17900.0 1
DU-145
CHEMBL613508
 IC50 4.66 4.66 21700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MM1.S IC50 = 115.0 nM 6.94 Antiproliferative activity against human MM1.S cells assessed as reduction in ce... 34445874
Unchecked IC50 = 129.0 nM 6.89 Antiproliferative activity against human MM1.R cells assessed as reduction in ce... 34445874
B16-F10 IC50 = 180.0 nM 6.75 Cytotoxicity against mouse B16F10 cells after 72 hrs by MTS assay 22098611
RPMI-8226 IC50 = 218.0 nM 6.66 Antiproliferative activity against human RPMI 8226 cells assessed as reduction i... 34445874
NON-PROTEIN TARGET IC50 = 270.0 nM 6.57 Cytotoxicity against human MDA1986 cells after 72 hrs by MTS assay 22098611
NON-PROTEIN TARGET IC50 = 480.0 nM 6.32 Cytotoxicity against human JMAR cells after 72 hrs by MTS assay 22098611
Nuclear factor NF-kappa-B complex IC50 = 913.0 nM 6.04 Inhibition of TNF-alpha stimulated NF-KappaB in human HEK293 cells transfected w... 34445874
ADMET IC50 = 1400.0 nM 5.85 Cytotoxicity against human MCR5 cells after 72 hrs by MTS assay 22098611
Unchecked IC50 = 2200.0 nM 5.66 Inhibition of hedgehog/GLI1-mediated transcriptional activity in human HaCaT cel... 26169123
SK-MEL-28 IC50 = 5100.0 nM 5.29 Cytotoxicity against human SK-MEL-28 cells after 72 hrs by MTS assay 22098611
NON-PROTEIN TARGET IC50 = 5250.0 nM 5.28 Cytotoxicity against human NCI-H929 cells after 3 days by Alamar blue assay 24625088
RPMI-8226 IC50 = 8520.0 nM 5.07 Antiproliferative activity against human RPMI-8226 cells cultured as 3D-spheroid... 34445874
NON-PROTEIN TARGET IC50 = 14800.0 nM 4.83 Cytotoxicity against human PANC1 cells after 24 hrs by FMCA 26169123
MCF7 IC50 = 17900.0 nM 4.75 Cytotoxicity against human MCF7 cells after 24 hrs by FMCA 26169123
ADMET IC50 = 21000.0 nM 4.68 Cytotoxicity against mouse C3H10T1/2 cells after 24 hrs by FMCA 26169123
DU-145 IC50 = 21700.0 nM 4.66 Cytotoxicity against human DU145 cells after 24 hrs by FMCA 26169123

Literature References

PubMed DOI Target Context # Activities
22098611 10.1021/np200635r NON-PROTEIN TARGET 2
34445874 10.1021/acs.jnatprod.1c00446 RPMI-8226 2
19056281 10.1016/j.bmc.2008.10.091 WI-38 1
22098611 10.1021/np200635r B16-F10 1
22098611 10.1021/np200635r SK-MEL-28 1
22098611 10.1021/np200635r ADMET 1
24625088 10.1021/jm401279n NON-PROTEIN TARGET 1
24625088 10.1021/jm401279n Heat shock 70 kDa protein 6 1
26169123 10.1016/j.bmcl.2015.06.081 NON-PROTEIN TARGET 1
26169123 10.1016/j.bmcl.2015.06.081 Unchecked 1
26169123 10.1016/j.bmcl.2015.06.081 DU-145 1
26169123 10.1016/j.bmcl.2015.06.081 MCF7 1
26169123 10.1016/j.bmcl.2015.06.081 ADMET 1
34445874 10.1021/acs.jnatprod.1c00446 Unchecked 1
34445874 10.1021/acs.jnatprod.1c00446 MM1.S 1
34445874 10.1021/acs.jnatprod.1c00446 Nuclear factor NF-kappa-B complex 1

Data from ChEMBL 36 via Core Engine