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Compound Detail

CHEMBL4240888

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CCCCC1=C(Cl)C(=O)c2cc(OC)c(OC)c(OC)c2C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4240888
Phase Preclinical
Structure Type MOL
InChI Key DZTXFSZWQITUGN-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

338.8
MW (Da)
3.77
ALogP
5
HBA
0
HBD
61.8
PSA (Ų)
0.79
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H19ClO5
MW 338.79
Aromatic Rings 1
Heavy Atoms 23
NP-Likeness 0.95

Activity Summary

IC50 3 meas. best 5.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 5.14 4.975 7220.0 2
WI-38
CHEMBL614391
 IC50 4.39 4.39 40240.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 IC50 = 7220.0 nM 5.14 Cytotoxicity against human HL60 cells after 48 hrs by MTT assay 30007564
HL-60 IC50 = 15430.0 nM 4.81 Cytotoxicity against human HL60 cells after 24 hrs by MTT assay 30007564
WI-38 IC50 = 40240.0 nM 4.39 Cytotoxicity against human WI38 cells after 48 hrs by MTT assay 30007564

Literature References

PubMed DOI Target Context # Activities
30007564 10.1016/j.bmc.2018.07.010 HL-60 2
30007564 10.1016/j.bmc.2018.07.010 Unchecked 1
30007564 10.1016/j.bmc.2018.07.010 WI-38 1

Data from ChEMBL 36 via Core Engine