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Compound Detail

CHEMBL3793180

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Cc1ccc(NC(=O)C2CSc3c(C4CC4)c(Cc4cccc(C)c4C)c(N)c(=O)n32)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3793180
Phase Preclinical
Structure Type MOL
InChI Key IBXFZDRMUYBTMJ-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

459.6
MW (Da)
5.11
ALogP
5
HBA
2
HBD
77.1
PSA (Ų)
0.56
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 C27H29N3O2S
MW 459.62
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.76

Activity Summary

EC50 2 meas. best 6.56

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Chlamydia trachomatis
CHEMBL614606
 EC50 6.56 6.555 274.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Chlamydia trachomatis EC50 = 274.0 nM 6.56 Antimicrobial activity against Chlamydia trachomatis serovar D infected in human... 26849778
Chlamydia trachomatis EC50 = 281.0 nM 6.55 Antimicrobial activity against Chlamydia trachomatis serovar LGV-L2 infected in ... 26849778

Literature References

PubMed DOI Target Context # Activities
26849778 10.1021/acs.jmedchem.5b01759 Chlamydia trachomatis 3
26849778 10.1021/acs.jmedchem.5b01759 HeLa 2

Data from ChEMBL 36 via Core Engine