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Compound Detail

CHEMBL438690

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C[C@@H]1CC(=O)[C@@H](O)[C@]2(O1)O[C@@H]1CC(=O)O[C@@H]1C1=C2C(=O)c2c(O)cccc2C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL438690
Phase Preclinical
Structure Type MOL
InChI Key SKZDTPBXHXHCTG-OTWGEVNPSA-N
11
Targets
28
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

400.3
MW (Da)
0.22
ALogP
9
HBA
2
HBD
136.4
PSA (Ų)
0.59
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C20H16O9
MW 400.34
Aromatic Rings 1
Heavy Atoms 29
NP-Likeness 1.82

Activity Summary

IC50 28 meas. best 7.06

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 7.06 6.8 87.0 17
MEXF276L
CHEMBL614130
 IC50 7.06 7.06 87.0 1
RXF 393
CHEMBL614886
 IC50 7.02 6.725 95.0 2
CCRF-CEM
CHEMBL382
 IC50 6.88 6.88 132.0 1
MCF7
CHEMBL387
 IC50 6.82 6.82 150.0 1
MDA-MB-231
CHEMBL400
 IC50 6.82 6.82 150.0 1
MDA-MB-468
CHEMBL614335
 IC50 6.82 6.82 150.0 1
MEXF989
CHEMBL614344
 IC50 6.53 6.53 295.0 1
PAXF546
CHEMBL613521
 IC50 6.38 6.38 420.0 1
PAXF736
CHEMBL614232
 IC50 6.21 6.21 614.0 1
ADMET
CHEMBL612558
 IC50 5.93 5.93 1186.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 87.0 nM 7.06 Cytotoxicity against MEXF394NL cells after 4 days by monolayer assay 17877337
NON-PROTEIN TARGET IC50 = 87.0 nM 7.06 Cytotoxicity against MEXF462NL cells after 4 days by monolayer assay 17877337
NON-PROTEIN TARGET IC50 = 87.0 nM 7.06 Cytotoxicity against MEXF514L cells after 4 days by monolayer assay 17877337
NON-PROTEIN TARGET IC50 = 87.0 nM 7.06 Cytotoxicity against MEXF520L cells after 4 days by monolayer assay 17877337
MEXF276L IC50 = 87.0 nM 7.06 Cytotoxicity against MEXF276L cells after 4 days by monolayer assay 17877337
RXF 393 IC50 = 95.0 nM 7.02 Cytotoxicity against RXF393NL cells after 4 days by monolayer assay 17877337
NON-PROTEIN TARGET IC50 = 95.0 nM 7.02 Cytotoxicity against RXF468L cells after 4 days by monolayer assay 17877337
NON-PROTEIN TARGET IC50 = 95.0 nM 7.02 Cytotoxicity against RXF944L cells after 4 days by monolayer assay 17877337
CCRF-CEM IC50 = 132.0 nM 6.88 Cytotoxicity against CCRF-CEM cells after 2 to 7 days by clonogenic assay 17877337
NON-PROTEIN TARGET IC50 = 137.0 nM 6.86 Cytotoxicity against MEXF535 cells after 2 to 7 days by clonogenic assay 17877337
NON-PROTEIN TARGET IC50 = 140.0 nM 6.85 Cytotoxicity against BXF1218L cells after 4 days by monolayer assay 17877337
NON-PROTEIN TARGET IC50 = 150.0 nM 6.82 Cytotoxicity against MAXF401 cells after 4 days by monolayer assay 17877337
MCF7 IC50 = 150.0 nM 6.82 Cytotoxicity against MCF7 cells after 4 days by monolayer assay 17877337
MDA-MB-468 IC50 = 150.0 nM 6.82 Cytotoxicity against MDA-MB-468 cells after 4 days by monolayer assay 17877337
MDA-MB-231 IC50 = 150.0 nM 6.82 Cytotoxicity against MDA-MB-231 cells after 4 days by monolayer assay 17877337
NON-PROTEIN TARGET IC50 = 177.0 nM 6.75 Cytotoxicity against PRXF22Rv1 cells after 4 days by monolayer assay 17877337
NON-PROTEIN TARGET IC50 = 195.0 nM 6.71 Cytotoxicity against MAXF583 cells after 2 to 7 days by clonogenic assay 17877337
NON-PROTEIN TARGET IC50 = 207.0 nM 6.68 Cytotoxicity against LXF-1121L cells after 4 days by monolayer assay 17877337
NON-PROTEIN TARGET IC50 = 257.0 nM 6.59 Cytotoxicity against CXF1103 cells after 2 to 7 days by clonogenic assay 17877337
NON-PROTEIN TARGET IC50 = 257.0 nM 6.59 Cytotoxicity against CXF158 cells after 2 to 7 days by clonogenic assay 17877337

Literature References

PubMed DOI Target Context # Activities
17877337 10.1021/jm070170n NON-PROTEIN TARGET 17
17877337 10.1021/jm070170n RXF 393 2
17877337 10.1021/jm070170n MDA-MB-231 1
17877337 10.1021/jm070170n MDA-MB-468 1
17877337 10.1021/jm070170n MCF7 1
17877337 10.1021/jm070170n MEXF276L 1
17877337 10.1021/jm070170n MEXF989 1
17877337 10.1021/jm070170n PAXF546 1
17877337 10.1021/jm070170n PAXF736 1
17877337 10.1021/jm070170n CCRF-CEM 1
17877337 10.1021/jm070170n ADMET 1

Data from ChEMBL 36 via Core Engine