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Compound Detail

CHEMBL2043234

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CC[C@]1(O)c2cc3n(c(=O)c2COC(=O)[C@@H]1OC(C)=O)Cc1cc2cc4c(cc2nc1-3)OCO4
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2043234
Phase Preclinical
Structure Type MOL
InChI Key IVDIESVTFHLOTK-URXFXBBRSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

464.4
MW (Da)
1.74
ALogP
10
HBA
1
HBD
126.2
PSA (Ų)
0.44
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 C24H20N2O8
MW 464.43
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness 1.07

Activity Summary

IC50 2 meas. best 8.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 8.92 8.92 1.2 1
HCT-116
CHEMBL394
 IC50 8.68 8.68 2.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 1.2 nM 8.92 Cytotoxicity against human A549 after 72 hrs by SRB assay 22647222
HCT-116 IC50 = 2.1 nM 8.68 Cytotoxicity against human HCT116 after 72 hrs by SRB assay 22647222

Literature References

PubMed DOI Target Context # Activities
22647222 10.1016/j.ejmech.2012.05.002 HCT-116 1
22647222 10.1016/j.ejmech.2012.05.002 A549 1
22647222 10.1016/j.ejmech.2012.05.002 DNA topoisomerase 1 1
22647222 10.1016/j.ejmech.2012.05.002 No relevant target 1
22647222 10.1016/j.ejmech.2012.05.002 ADMET 1

Data from ChEMBL 36 via Core Engine