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Compound Detail

CHEMBL4435440

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COCOc1cc(O)c(C(C)=O)c(OCOC)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4435440
Phase Preclinical
Structure Type MOL
InChI Key QRBAILXEWUGUQB-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

256.2
MW (Da)
1.56
ALogP
6
HBA
1
HBD
74.2
PSA (Ų)
0.59
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 C12H16O6
MW 256.25
Aromatic Rings 1
Heavy Atoms 18
NP-Likeness 0.65

Activity Summary

IC50 2 meas. best 5.13

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
U-937
CHEMBL612794
 IC50 5.13 5.13 7400.0 1
HeLa
CHEMBL399
 IC50 4.91 4.91 12200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
U-937 IC50 = 7400.0 nM 5.13 Cytotoxicity against human U937 cells assessed as reduction in cell viability in... 31673309
HeLa IC50 = 12200.0 nM 4.91 Cytotoxicity against human HeLa cells assessed as reduction in cell viability in... 31673309

Literature References

PubMed DOI Target Context # Activities
31673309 10.1039/C9MD00052F HeLa 1
31673309 10.1039/C9MD00052F U-937 1
31673309 10.1039/C9MD00052F A549 1
31673309 10.1039/C9MD00052F MIA PaCa-2 1
31673309 10.1039/C9MD00052F REH 1
31673309 10.1039/C9MD00052F HCT-116 1

Data from ChEMBL 36 via Core Engine