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Compound Detail

CHEMBL4647008

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CC(C)(C)C(=O)OCOP(=O)(OCOC(=O)C(C)(C)C)C1CCCN(O)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4647008
Phase Preclinical
Structure Type MOL
InChI Key TVFIFFUSHZDTKT-UHFFFAOYSA-N
3
Targets
13
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

423.4
MW (Da)
2.69
ALogP
9
HBA
1
HBD
128.7
PSA (Ų)
0.28
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H30NO9P
MW 423.40
Aromatic Rings 0
Heavy Atoms 28
NP-Likeness 0.37

Activity Summary

IC50 13 meas. best 7.76

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D-423MG
CHEMBL2366134
 IC50 7.76 7.0767 17.3 3
Unchecked
CHEMBL612545
 IC50 7.42 6.6325 38.0 4
Alpha-enolase
CHEMBL3298
 IC50 6.22 5.8233 604.0 6

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D-423MG IC50 = 17.3 nM 7.76 Cytotoxicity against human D423 cells with ENO1 deficient assessed as reduction ... 33130289
D-423MG IC50 = 29.0 nM 7.54 Cytotoxicity against human D-423MG cells assessed as cell growth inhibition incu... 36251833
Unchecked IC50 = 38.0 nM 7.42 Cytotoxicity against human D423 cells with ENO1 deficient assessed as reduction ... 32676158
Unchecked IC50 = 79.0 nM 7.1 Cytotoxicity against human D423 cells with ENO1 deficient assessed as reduction ... 32676158
Unchecked IC50 = 201.0 nM 6.7 Cytotoxicity against human D423 cells with ENO1 deficient assessed as reduction ... 32676158
Alpha-enolase IC50 = 604.0 nM 6.22 Inhibition of ENO1 in overexpressed human D423 cells incubated for 5 days by cry... 32676158
Alpha-enolase IC50 = 720.0 nM 6.14 Inhibition of ENO1 in overexpressed human D423 cells incubated for 5 days in pre... 32676158
D-423MG IC50 = 1184.0 nM 5.93 Cytotoxicity against human D-423MG cells expressing ENO1 assessed as cell growth... 36251833
Alpha-enolase IC50 = 1814.0 nM 5.74 Inhibition of ENO1 in wild-type human LN319 cells incubated for 5 days in presen... 32676158
Alpha-enolase IC50 = 2148.0 nM 5.67 Inhibition of ENO1 in wild-type human LN319 cells incubated for 5 days by crysta... 32676158
Alpha-enolase IC50 = 2406.0 nM 5.62 Inhibition of ENO1 in wild-type human LN319 cells incubated for 5 days in presen... 32676158
Alpha-enolase IC50 = 2806.0 nM 5.55 Inhibition of ENO1 in overexpressed human D423 cells incubated for 5 days in pre... 32676158
Unchecked IC50 = 4900.0 nM 5.31 Cytotoxicity against human LN-319 cells expressing ENO1 assessed as cell growth ... 36251833

Literature References

PubMed DOI Target Context # Activities
32676158 10.1021/acsmedchemlett.0c00203 Alpha-enolase 6
32676158 10.1021/acsmedchemlett.0c00203 Unchecked 3
36251833 10.1021/acs.jmedchem.2c01039 D-423MG 2
32676158 10.1021/acsmedchemlett.0c00203 ADMET 1
33130289 10.1016/j.bmcl.2020.127656 D-423MG 1
36251833 10.1021/acs.jmedchem.2c01039 Unchecked 1
36251833 10.1021/acs.jmedchem.2c01039 Panel NCI-60 (60 carcinoma cell lines) 1
36251833 10.1021/acs.jmedchem.2c01039 ADMET 1

Data from ChEMBL 36 via Core Engine