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Compound Detail

CHEMBL562667

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CC(C)[C@]12O[C@H]1[C@@H]1O[C@]13[C@]1(O[C@H]1C[C@H]1C4=C(CC[C@@]13C)C(=O)OC4)[C@]21CO1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL562667
Phase Preclinical
Structure Type MOL
InChI Key VPQYMIGPMNLYEE-XESGGTJHSA-N
19
Targets
31
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

372.4
MW (Da)
1.51
ALogP
6
HBA
0
HBD
76.4
PSA (Ų)
0.51
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H24O6
MW 372.42
Aromatic Rings 0
Heavy Atoms 27
NP-Likeness 2.80

Activity Summary

IC50 31 meas. best 7.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SK-OV-3
CHEMBL614925
 IC50 7.0 6.8567 100.0 3
SGC-7901
CHEMBL614909
 IC50 6.76 6.76 175.0 1
MDA-MB-468
CHEMBL614335
 IC50 6.75 6.75 180.0 1
HCT-116
CHEMBL394
 IC50 6.66 6.66 219.0 1
MOLT-4
CHEMBL614177
 IC50 6.6 6.6 251.0 1
DU-145
CHEMBL613508
 IC50 6.59 6.59 256.0 1
PC-3
CHEMBL390
 IC50 6.57 6.4467 270.0 3
MDA-MB-231
CHEMBL400
 IC50 6.55 6.55 280.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.53 6.2314 293.0 7
Bel-7402
CHEMBL614279
 IC50 6.48 6.48 332.0 1
SMMC-7721
CHEMBL613831
 IC50 6.46 6.46 350.0 1
MCF7
CHEMBL387
 IC50 6.44 6.44 360.0 1
K562
CHEMBL385
 IC50 6.38 6.38 421.0 1
HeLa
CHEMBL399
 IC50 6.29 6.29 507.0 1
KB
CHEMBL398
 IC50 6.21 6.21 615.0 1
HCT-15
CHEMBL612263
 IC50 6.19 6.19 648.0 1
U-251
CHEMBL615022
 IC50 6.18 6.18 657.0 2
A549
CHEMBL392
 IC50 6.15 6.15 702.0 1
MKN-28
CHEMBL614353
 IC50 5.6 5.6 2538.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SK-OV-3 IC50 = 100.0 nM 7.0 Cytotoxicity against human SKOV3 cells after 72 hrs by sulforhodamine B assay 24378709
SK-OV-3 IC50 = 100.0 nM 7.0 Cytotoxicity against human SKOV3 cells by SRB assay 19637874
SGC-7901 IC50 = 175.0 nM 6.76 Cytotoxicity against human SGC7901 cells after 72 hrs by MTT assay 19637874
MDA-MB-468 IC50 = 180.0 nM 6.75 Cytotoxicity against human MDA-MB-468 cells by SRB assay 19637874
HCT-116 IC50 = 219.0 nM 6.66 Cytotoxicity against human HCT116 cells after 72 hrs by MTT assay 19637874
MOLT-4 IC50 = 251.0 nM 6.6 Cytotoxicity against human MOLT4 cells after 72 hrs by MTT assay 19637874
DU-145 IC50 = 256.0 nM 6.59 Cytotoxicity against human DU145 cells after 72 hrs by MTT assay 19637874
PC-3 IC50 = 270.0 nM 6.57 Cytotoxicity against human PC3 cells by SRB assay 19637874
SK-OV-3 IC50 = 270.0 nM 6.57 Cytotoxicity against human SKOV3 cells after 72 hrs by MTT assay 19637874
PC-3 IC50 = 270.0 nM 6.57 Cytotoxicity against human PC3 cells after 72 hrs by sulforhodamine B assay 24378709
MDA-MB-231 IC50 = 280.0 nM 6.55 Cytotoxicity against human MDA-MB-231 cells after 72 hrs by MTT assay 19637874
NON-PROTEIN TARGET IC50 = 293.0 nM 6.53 Cytotoxicity against human Rh30 cells after 72 hrs by MTT assay 19637874
Bel-7402 IC50 = 332.0 nM 6.48 Cytotoxicity against human Bel7402 cells after 72 hrs by MTT assay 19637874
SMMC-7721 IC50 = 350.0 nM 6.46 Cytotoxicity against human SMMC7721 cells after 72 hrs by MTT assay 19637874
MCF7 IC50 = 360.0 nM 6.44 Cytotoxicity against human MCF7 cells after 72 hrs by MTT assay 19637874
NON-PROTEIN TARGET IC50 = 386.0 nM 6.41 Cytotoxicity against human 786-O cells after 72 hrs by MTT assay 19637874
K562 IC50 = 421.0 nM 6.38 Cytotoxicity against human K562 cells after 72 hrs by MTT assay 19637874
HeLa IC50 = 507.0 nM 6.29 Cytotoxicity against human HeLa cells after 72 hrs by MTT assay 19637874
NON-PROTEIN TARGET IC50 = 538.0 nM 6.27 Cytotoxicity against human HO8910 cells after 72 hrs by MTT assay 19637874
KB IC50 = 615.0 nM 6.21 Cytotoxicity against human KB cells after 72 hrs by MTT assay 19637874

Literature References

PubMed DOI Target Context # Activities
19637874 10.1021/jm900342g NON-PROTEIN TARGET 7
19637874 10.1021/jm900342g SK-OV-3 5
19637874 10.1021/jm900342g Mus musculus 5
19637874 10.1021/jm900342g PC-3 4
19637874 10.1021/jm900342g MDA-MB-468 2
19637874 10.1021/jm900342g K562 2
19637874 10.1021/jm900342g SGC-7901 2
19637874 10.1021/jm900342g KB 2
19637874 10.1021/jm900342g SMMC-7721 2
19637874 10.1021/jm900342g MCF7 2
25467158 10.1016/j.bmcl.2014.10.069 NON-PROTEIN TARGET 1
19637874 10.1021/jm900342g U-251 1
19637874 10.1021/jm900342g HeLa 1
19637874 10.1021/jm900342g DU-145 1
19637874 10.1021/jm900342g MDA-MB-231 1
19637874 10.1021/jm900342g Bel-7402 1
19637874 10.1021/jm900342g HCT-15 1
19637874 10.1021/jm900342g HCT-116 1
19637874 10.1021/jm900342g MKN-28 1
19637874 10.1021/jm900342g A549 1

Data from ChEMBL 36 via Core Engine