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Compound Detail

CHEMBL1806615

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O=C(O)/C=C/C(=O)c1ccc(Cl)cc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1806615
Phase Preclinical
Structure Type MOL
InChI Key JGYKYPRKKHNLJS-ONEGZZNKSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

245.1
MW (Da)
2.82
ALogP
2
HBA
1
HBD
54.4
PSA (Ų)
0.66
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 C10H6Cl2O3
MW 245.06
Aromatic Rings 1
Heavy Atoms 15
NP-Likeness -0.52

Activity Summary

IC50 2 meas. best 4.23

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
K562
CHEMBL385
 IC50 4.23 4.23 58470.0 1
HeLa
CHEMBL399
 IC50 4.2 4.2 62940.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
K562 IC50 = 58470.0 nM 4.23 Antiproliferative activity against human K562 cells assessed as inhibition of ce... 21570747
HeLa IC50 = 62940.0 nM 4.2 Antiproliferative activity against human HeLa cells assessed as inhibition of ce... 21570747

Literature References

PubMed DOI Target Context # Activities
21570747 10.1016/j.ejmech.2011.04.043 HeLa 1
21570747 10.1016/j.ejmech.2011.04.043 NON-PROTEIN TARGET 1
21570747 10.1016/j.ejmech.2011.04.043 K562 1
30630715 10.1016/j.bmcl.2019.01.001 Mycobacterium tuberculosis 1

Data from ChEMBL 36 via Core Engine