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Compound Detail

CHEMBL599621

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O=C1C2=C(C(=O)c3ccccc31)[C@H]1Oc3ccc(Cl)cc3[C@H]1CO2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL599621
Phase Preclinical
Structure Type MOL
InChI Key PCWZYURWEWHMCU-ACJLOTCBSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

338.8
MW (Da)
3.55
ALogP
4
HBA
0
HBD
52.6
PSA (Ų)
0.74
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H11ClO4
MW 338.75
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness 0.99

Activity Summary

IC50 2 meas. best 5.31

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 5.31 5.31 4870.0 1
K562
CHEMBL385
 IC50 5.17 5.17 6770.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 IC50 = 4870.0 nM 5.31 Growth inhibition of human HL60 cells after 72 hrs by MTT assay 20117936
K562 IC50 = 6770.0 nM 5.17 Growth inhibition of human K562 cells after 24 to 72 hrs by MTT assay 20117936

Literature References

PubMed DOI Target Context # Activities
20117936 10.1016/j.bmc.2009.12.073 K562 1
20117936 10.1016/j.bmc.2009.12.073 HL-60 1
31585276 10.1016/j.ejmech.2019.111711 Toxoplasma gondii 1

Data from ChEMBL 36 via Core Engine