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Compound Detail

CHEMBL4171899

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COc1ccc(-c2oc3cc(OC)ccc3c2-c2ccc(F)c(F)c2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4171899
Phase Preclinical
Structure Type MOL
InChI Key RVZYTXVUMUOYGV-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

366.4
MW (Da)
6.06
ALogP
3
HBA
0
HBD
31.6
PSA (Ų)
0.44
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 C22H16F2O3
MW 366.36
Aromatic Rings 4
Heavy Atoms 27
NP-Likeness -0.35

Activity Summary

IC50 2 meas. best 4.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Chlamydia trachomatis
CHEMBL614606
 IC50 4.57 4.57 27000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Chlamydia trachomatis IC50 = 27039.58 nM 4.57 Antichlamydial activity against Chlamydia trachomatis serovar L2 454/Bu infected... 29232584
Chlamydia trachomatis IC50 = 27000.0 nM 4.57 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