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Compound Detail

CHEMBL4251451

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CCC1=C(Cl)C(=O)c2cc(OC)c(OC)c(OC)c2C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4251451
Phase Preclinical
Structure Type MOL
InChI Key QPCQHQCRVJCTHC-UHFFFAOYSA-N
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

310.7
MW (Da)
2.99
ALogP
5
HBA
0
HBD
61.8
PSA (Ų)
0.86
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H15ClO5
MW 310.73
Aromatic Rings 1
Heavy Atoms 21
NP-Likeness 0.87

Activity Summary

IC50 6 meas. best 5.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 5.54 5.33 2850.0 2
HepG2
CHEMBL395
 IC50 4.81 4.81 15370.0 1
A549
CHEMBL392
 IC50 4.75 4.75 17910.0 1
WI-38
CHEMBL614391
 IC50 4.62 4.62 23810.0 1
HeLa
CHEMBL399
 IC50 4.55 4.55 28170.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 IC50 = 2850.0 nM 5.54 Cytotoxicity against human HL60 cells after 48 hrs by MTT assay 30007564
HL-60 IC50 = 7650.0 nM 5.12 Cytotoxicity against human HL60 cells after 24 hrs by MTT assay 30007564
HepG2 IC50 = 15370.0 nM 4.81 Cytotoxicity against human HepG2 cells after 48 hrs by MTT assay 30007564
A549 IC50 = 17910.0 nM 4.75 Cytotoxicity against human A549 cells after 48 hrs by MTT assay 30007564
WI-38 IC50 = 23810.0 nM 4.62 Cytotoxicity against human WI38 cells after 48 hrs by MTT assay 30007564
HeLa IC50 = 28170.0 nM 4.55 Cytotoxicity against human HeLa 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 59
30007564 10.1016/j.bmc.2018.07.010 No relevant target 2
30007564 10.1016/j.bmc.2018.07.010 A549 1
30007564 10.1016/j.bmc.2018.07.010 HeLa 1
30007564 10.1016/j.bmc.2018.07.010 HepG2 1
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