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Compound Detail

CHEMBL2296611

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O=C(/C=C/C=C/c1ccc2c(c1)OCO2)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2296611
Phase Preclinical
Structure Type MOL
InChI Key VCTHWLOYQMEKHG-PDKFMDAKSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

404.4
MW (Da)
3.28
ALogP
4
HBA
3
HBD
100.7
PSA (Ų)
0.41
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H20N2O5
MW 404.42
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness 0.30

Activity Summary

IC50 2 meas. best 6.13

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HeLa
CHEMBL399
 IC50 6.13 6.13 736.0 1
MCF7
CHEMBL387
 IC50 6.06 6.06 870.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HeLa IC50 = 736.0 nM 6.13 Cytotoxicity against Homo sapiens (human) HeLa cells after 48 hr by MTT assay -
MCF7 IC50 = 870.0 nM 6.06 Cytotoxicity against Homo sapiens (human) MCF7 cells after 48 hr by MTT assay -

Literature References

PubMed DOI Target Context # Activities
- 10.1007/s00044-013-0541-4 Pseudomonas aeruginosa 1
- 10.1007/s00044-013-0541-4 Staphylococcus aureus 1
- 10.1007/s00044-013-0541-4 Bacillus subtilis 1
- 10.1007/s00044-013-0541-4 Shigella dysenteriae 1
- 10.1007/s00044-013-0541-4 Salmonella typhi 1
- 10.1007/s00044-013-0541-4 Klebsiella pneumoniae 1
- 10.1007/s00044-013-0541-4 Escherichia coli 1
- 10.1007/s00044-013-0541-4 MCF7 1
- 10.1007/s00044-013-0541-4 HeLa 1

Data from ChEMBL 36 via Core Engine