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Compound Detail

CHEMBL4065190

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COc1ccc(C[C@H]2COC(=O)[C@@H]2Cc2ccc(Cl)c(Cl)c2)cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4065190
Phase Preclinical
Structure Type MOL
InChI Key KENRJUKFKAKMNZ-LSDHHAIUSA-N
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

395.3
MW (Da)
4.59
ALogP
4
HBA
0
HBD
44.8
PSA (Ų)
0.67
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 C20H20Cl2O4
MW 395.28
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness 0.73

Activity Summary

EC50 1 meas. best 4.62
IC50 1 meas. best 4.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 EC50 4.62 4.62 24000.0 1
Unchecked
CHEMBL612545
 IC50 4.6 4.6 25000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 EC50 = 24000.0 nM 4.62 Cytotoxicity against human HL60 cells assessed as reduction in cell viability af... 28754364
Unchecked IC50 = 25000.0 nM 4.6 Cytotoxicity against Spodoptera frugiperda Sf9 cells assessed as reduction in ce... 32359854

Literature References

PubMed DOI Target Context # Activities
32359854 10.1016/j.bmcl.2020.127191 Unchecked 2
28754364 10.1016/j.bmcl.2017.06.070 HL-60 1
28754364 10.1016/j.bmcl.2017.06.070 HeLa 1

Data from ChEMBL 36 via Core Engine