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Compound Detail

CHEMBL4161302

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COc1ccc(-c2oc3ccc(F)cc3c2-c2ccc(OC)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4161302
Phase Preclinical
Structure Type MOL
InChI Key ASXWREOJTAGZGL-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

348.4
MW (Da)
5.92
ALogP
3
HBA
0
HBD
31.6
PSA (Ų)
0.46
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H17FO3
MW 348.37
Aromatic Rings 4
Heavy Atoms 26
NP-Likeness -0.20

Activity Summary

IC50 2 meas. best 4.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Chlamydia trachomatis
CHEMBL614606
 IC50 4.82 4.82 15170.5 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Chlamydia trachomatis IC50 = 15170.5 nM 4.82 Antichlamydial activity against Chlamydia trachomatis serovar L2 454/Bu infected... 29232584
Chlamydia trachomatis IC50 = 15200.0 nM 4.82 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