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Compound Detail

CHEMBL4241331

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COc1cc2c(c(OC)c1OC)C(=O)C=C(Cl)C2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4241331
Phase Preclinical
Structure Type MOL
InChI Key LYGBLSISMRYNPN-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

282.7
MW (Da)
2.21
ALogP
5
HBA
0
HBD
61.8
PSA (Ų)
0.85
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H11ClO5
MW 282.68
Aromatic Rings 1
Heavy Atoms 19
NP-Likeness 0.89

Activity Summary

IC50 3 meas. best 4.97

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 4.97 4.79 10800.0 2
WI-38
CHEMBL614391
 IC50 4.82 4.82 15020.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 IC50 = 10800.0 nM 4.97 Cytotoxicity against human HL60 cells after 48 hrs by MTT assay 30007564
WI-38 IC50 = 15020.0 nM 4.82 Cytotoxicity against human WI38 cells after 48 hrs by MTT assay 30007564
HL-60 IC50 = 24740.0 nM 4.61 Cytotoxicity against human HL60 cells after 24 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