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Compound Detail

CHEMBL344243

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COC1=CC(=O)c2cc3c(cc2C1=O)C(=O)c1occ2c1[C@@]3(C)CCC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL344243
Phase Preclinical
Structure Type MOL
InChI Key RGVWNPNSTILHHK-NRFANRHFSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

348.4
MW (Da)
3.38
ALogP
5
HBA
0
HBD
73.6
PSA (Ų)
0.79
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C21H16O5
MW 348.35
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness 2.37

Activity Summary

IC50 2 meas. best 5.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
XRS6
CHEMBL614060
 IC50 5.37 5.37 4300.0 1
HCT-116
CHEMBL394
 IC50 4.55 4.55 28000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
XRS6 IC50 = 4300.0 nM 5.37 Cytotoxicity against CHO cell line xrs6 7473578
HCT-116 IC50 = 28000.0 nM 4.55 Cytotoxicity against HCT116 cells. 7473578

Literature References

PubMed DOI Target Context # Activities
7473578 10.1021/jm00022a016 HCT-116 1
7473578 10.1021/jm00022a016 XRS6 1
7473578 10.1021/jm00022a016 DNA topoisomerase 2 1
7473578 10.1021/jm00022a016 Unchecked 1

Data from ChEMBL 36 via Core Engine