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Compound Detail

CHEMBL4171079

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COc1ccc(-c2oc3cc(OC)ccc3c2-c2ccc(OC)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4171079
Phase Preclinical
Structure Type MOL
InChI Key ADOFMEKUHCTFPO-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

360.4
MW (Da)
5.79
ALogP
4
HBA
0
HBD
40.8
PSA (Ų)
0.45
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H20O4
MW 360.41
Aromatic Rings 4
Heavy Atoms 27
NP-Likeness 0.21

Activity Summary

IC50 2 meas. best 4.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Chlamydia trachomatis
CHEMBL614606
 IC50 4.89 4.89 12800.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Chlamydia trachomatis IC50 = 12823.31 nM 4.89 Antichlamydial activity against Chlamydia trachomatis serovar L2 454/Bu infected... 29232584
Chlamydia trachomatis IC50 = 12800.0 nM 4.89 Antichlamydial activity against Chlamydia trachomatis serovar L2 454/Bu infected... 29232584

Literature References

PubMed DOI Target Context # Activities
29232584 10.1016/j.ejmech.2017.11.099 Chlamydia trachomatis 2
29232584 10.1016/j.ejmech.2017.11.099 Unchecked 2

Data from ChEMBL 36 via Core Engine