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Compound Detail

CHEMBL29542

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COc1cccc(/C=C2\CCc3ccccc3C2=O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL29542
Phase Preclinical
Structure Type MOL
InChI Key BFLYDBJQMZPJGI-RVDMUPIBSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

264.3
MW (Da)
3.91
ALogP
2
HBA
0
HBD
26.3
PSA (Ų)
0.77
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C18H16O2
MW 264.32
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -0.40

Activity Summary

IC50 4 meas. best 5.06

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CCRF-CEM
CHEMBL382
 IC50 5.06 5.06 8780.0 1
MOLT-4
CHEMBL614177
 IC50 4.92 4.92 12100.0 1
P388
CHEMBL389
 IC50 4.75 4.75 17600.0 1
L1210
CHEMBL386
 IC50 4.22 4.22 60700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CCRF-CEM IC50 = 8780.0 nM 5.06 Inhibitory activity was tested against CEM cells 10212121
MOLT-4 IC50 = 12100.0 nM 4.92 Inhibitory activity was tested against Molt4/C8 cells 10212121
P388 IC50 = 17600.0 nM 4.75 Inhibitory activity was tested against P388 cells 10212121
L1210 IC50 = 60700.0 nM 4.22 Inhibitory activity was tested against L1210 cells 10212121

Literature References

PubMed DOI Target Context # Activities
10212121 10.1021/jm9806695 P388 2
10212121 10.1021/jm9806695 L1210 2
10212121 10.1021/jm9806695 MOLT-4 2
10212121 10.1021/jm9806695 CCRF-CEM 2
35447343 10.1016/j.bmcl.2022.128743 Staphylococcus aureus 2
35447343 10.1016/j.bmcl.2022.128743 Pseudomonas aeruginosa 2
35447343 10.1016/j.bmcl.2022.128743 Klebsiella pneumoniae 2
35447343 10.1016/j.bmcl.2022.128743 Escherichia coli 2
- 10.6019/CHEMBL4296182 Escherichia coli 1
- 10.6019/CHEMBL4296182 Klebsiella pneumoniae 1
- 10.6019/CHEMBL4296182 Pseudomonas aeruginosa 1
- 10.6019/CHEMBL4296182 Candida albicans 1
- 10.6019/CHEMBL4296182 Staphylococcus aureus 1
- 10.6019/CHEMBL4296182 Acinetobacter baumannii 1
- 10.6019/CHEMBL4296182 Cryptococcus neoformans 1
35447343 10.1016/j.bmcl.2022.128743 Staphylococcus epidermidis 1

Data from ChEMBL 36 via Core Engine