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Compound Detail

CHEMBL267275

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CC/C=C/C(=O)O[C@H](CC=C(C)C)C1=CC(=O)c2c(O)ccc(O)c2C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL267275
Phase Preclinical
Structure Type MOL
InChI Key OGDONRBHRSONDT-FUTAKVPZSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

370.4
MW (Da)
3.64
ALogP
6
HBA
2
HBD
100.9
PSA (Ų)
0.34
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 C21H22O6
MW 370.40
Aromatic Rings 1
Heavy Atoms 27
NP-Likeness 2.25

Activity Summary

IC50 1 meas. best 4.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
DNA topoisomerase 1
CHEMBL1781
 IC50 4.1 4.1 80000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
DNA topoisomerase 1 IC50 = 80000.0 nM 4.1 Inhibitory activity against DNA topoisomerase-1 obtained from Hela cells 7699697

Literature References

PubMed DOI Target Context # Activities
7699697 10.1021/jm00006a025 DNA topoisomerase 1 1

Data from ChEMBL 36 via Core Engine