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Compound Detail

CHEMBL4208719

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

Basic Information

ChEMBL ID CHEMBL4208719
Phase Preclinical
Structure Type MOL
InChI Key XEZMPSJYPAMQRD-UHFFFAOYSA-N
7
Targets
10
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

308.8
MW (Da)
3.77
ALogP
4
HBA
0
HBD
52.6
PSA (Ų)
0.83
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H17ClO4
MW 308.76
Aromatic Rings 1
Heavy Atoms 21
NP-Likeness 0.85

Activity Summary

IC50 10 meas. best 5.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 5.42 5.2767 3800.0 3
HeLa
CHEMBL399
 IC50 4.65 4.65 22300.0 1
HepG2
CHEMBL395
 IC50 4.64 4.64 23100.0 1
WI-38
CHEMBL614391
 IC50 4.63 4.51 23210.0 2
A549
CHEMBL392
 IC50 4.62 4.62 24100.0 1
K562
CHEMBL385
 IC50 4.49 4.49 32300.0 1
NCI-H460
CHEMBL396
 IC50 4.41 4.41 38700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 IC50 = 3800.0 nM 5.42 Antiproliferative activity against human HL60 cells after 48 hrs by MTT assay 29305189
HL-60 IC50 = 3810.0 nM 5.42 Cytotoxicity against human HL60 cells after 48 hrs by MTT assay 30007564
HL-60 IC50 = 10190.0 nM 4.99 Cytotoxicity against human HL60 cells after 24 hrs by MTT assay 30007564
HeLa IC50 = 22300.0 nM 4.65 Antiproliferative activity against human HeLa cells after 48 hrs by MTT assay 29305189
HepG2 IC50 = 23100.0 nM 4.64 Antiproliferative activity against human HepG2 cells after 48 hrs by MTT assay 29305189
WI-38 IC50 = 23210.0 nM 4.63 Cytotoxicity against human WI38 cells after 48 hrs by MTT assay 30007564
A549 IC50 = 24100.0 nM 4.62 Antiproliferative activity against human A549 cells after 48 hrs by MTT assay 29305189
K562 IC50 = 32300.0 nM 4.49 Antiproliferative activity against human K562 cells after 48 hrs by MTT assay 29305189
NCI-H460 IC50 = 38700.0 nM 4.41 Antiproliferative activity against human NCI-H460 cells after 48 by hrs MTT assa... 29305189
WI-38 IC50 = 40700.0 nM 4.39 Antiproliferative activity against human WI38 cells after 48 hrs by MTT assay 29305189

Literature References

PubMed DOI Target Context # Activities
29305189 10.1016/j.bmcl.2017.12.059 HL-60 30
29305189 10.1016/j.bmcl.2017.12.059 No relevant target 4
29305189 10.1016/j.bmcl.2017.12.059 Unchecked 2
30007564 10.1016/j.bmc.2018.07.010 HL-60 2
29305189 10.1016/j.bmcl.2017.12.059 HepG2 1
29305189 10.1016/j.bmcl.2017.12.059 HeLa 1
29305189 10.1016/j.bmcl.2017.12.059 A549 1
29305189 10.1016/j.bmcl.2017.12.059 NCI-H460 1
29305189 10.1016/j.bmcl.2017.12.059 K562 1
29305189 10.1016/j.bmcl.2017.12.059 WI-38 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