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Compound Detail

CHEMBL4463712

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COCOc1cc(OC)cc(OC)c1C(C)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4463712
Phase Preclinical
Structure Type MOL
InChI Key CTKXOQMNPLWSBX-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

240.2
MW (Da)
1.89
ALogP
5
HBA
0
HBD
54.0
PSA (Ų)
0.56
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H16O5
MW 240.25
Aromatic Rings 1
Heavy Atoms 17
NP-Likeness 0.41

Activity Summary

IC50 3 meas. best 4.88

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
U-937
CHEMBL612794
 IC50 4.88 4.88 13300.0 1
HeLa
CHEMBL399
 IC50 4.85 4.85 14000.0 1
A549
CHEMBL392
 IC50 4.77 4.77 16900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
U-937 IC50 = 13300.0 nM 4.88 Cytotoxicity against human U937 cells assessed as reduction in cell viability in... 31673309
HeLa IC50 = 14000.0 nM 4.85 Cytotoxicity against human HeLa cells assessed as reduction in cell viability in... 31673309
A549 IC50 = 16900.0 nM 4.77 Cytotoxicity against human A549 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