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Compound Detail

CHEMBL130758

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COc1c(Cl)c(Cl)c(OC)c2c1C(=O)C=CC2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL130758
Phase Preclinical
Structure Type MOL
InChI Key FCDAWNBJZQLHPH-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

287.1
MW (Da)
2.95
ALogP
4
HBA
0
HBD
52.6
PSA (Ų)
0.84
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H8Cl2O4
MW 287.10
Aromatic Rings 1
Heavy Atoms 18
NP-Likeness 0.48

Activity Summary

IC50 2 meas. best 6.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SCLC
CHEMBL612541
 IC50 6.12 6.12 750.0 1
HL-60
CHEMBL383
 IC50 6.0 6.0 1000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SCLC IC50 = 750.0 nM 6.12 Cytotoxicity in SCLC (human lung carcinoma) cell line. 9986711
HL-60 IC50 = 1000.0 nM 6.0 Cytotoxicity in HL-60 (human leukemia) cell line. 9986711

Literature References

PubMed DOI Target Context # Activities
9986711 10.1021/jm9804679 HL-60 1
9986711 10.1021/jm9804679 SCLC 1
9986711 10.1021/jm9804679 DNA topoisomerase II 1
9986711 10.1021/jm9804679 NCI 1

Data from ChEMBL 36 via Core Engine