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Compound Detail

CHEMBL104916

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COc1ccccc1/C=C1\Cc2ccccc2C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL104916
Phase Preclinical
Structure Type MOL
InChI Key CLFNHKWJZKXJQU-SDNWHVSQSA-N
2
Targets
8
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

250.3
MW (Da)
3.52
ALogP
2
HBA
0
HBD
26.3
PSA (Ų)
0.76
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 C17H14O2
MW 250.30
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness -0.33

Activity Summary

IC50 8 meas. best 4.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P388
CHEMBL389
 IC50 4.55 4.55 28400.0 1
CCRF-CEM
CHEMBL382
 IC50 4.24 4.24 58200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P388 IC50 = 28400.0 nM 4.55 Inhibitory activity against Murine P388 cells 12086496
CCRF-CEM IC50 = 58200.0 nM 4.24 Inhibitory concentration against CEM T-lymphocytes 12086496

Literature References

PubMed DOI Target Context # Activities
12086496 10.1021/jm010559p L1210 5
35447343 10.1016/j.bmcl.2022.128743 Staphylococcus aureus 3
35447343 10.1016/j.bmcl.2022.128743 Enterococcus faecalis 2
35447343 10.1016/j.bmcl.2022.128743 Salmonella typhimurium 2
35447343 10.1016/j.bmcl.2022.128743 Escherichia coli 2
35447343 10.1016/j.bmcl.2022.128743 Molecular identity unknown 1
12086496 10.1021/jm010559p P388 1
35447343 10.1016/j.bmcl.2022.128743 Unchecked 1
35447343 10.1016/j.bmcl.2022.128743 Trichophyton rubrum 1
35447343 10.1016/j.bmcl.2022.128743 Aspergillus fumigatus 1
35447343 10.1016/j.bmcl.2022.128743 Candida albicans 1
35447343 10.1016/j.bmcl.2022.128743 Pseudomonas aeruginosa 1
- 10.6019/CHEMBL4296182 Escherichia coli 1
- 10.6019/CHEMBL4296182 Pseudomonas aeruginosa 1
- 10.6019/CHEMBL4296182 Acinetobacter baumannii 1
- 10.6019/CHEMBL4296182 Staphylococcus aureus 1
- 10.6019/CHEMBL4296182 Cryptococcus neoformans 1
- 10.6019/CHEMBL4296182 Candida albicans 1
- 10.6019/CHEMBL4296182 Klebsiella pneumoniae 1
12086496 10.1021/jm010559p CCRF-CEM 1

Data from ChEMBL 36 via Core Engine