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Compound Detail

CHEMBL3793761

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Cc1ccc(NC(=O)C2CSc3c(C4CC4)c(Cc4ccc(Cl)cc4)c(N)c(=O)n32)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3793761
Phase Preclinical
Structure Type MOL
InChI Key JYESHEGTISOMNT-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

466.0
MW (Da)
5.15
ALogP
5
HBA
2
HBD
77.1
PSA (Ų)
0.55
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 C25H24ClN3O2S
MW 466.01
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.83

Activity Summary

EC50 2 meas. best 6.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Chlamydia trachomatis
CHEMBL614606
 EC50 6.58 6.575 266.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Chlamydia trachomatis EC50 = 266.0 nM 6.58 Antimicrobial activity against Chlamydia trachomatis serovar LGV-L2 infected in ... 26849778
Chlamydia trachomatis EC50 = 270.0 nM 6.57 Antimicrobial activity against Chlamydia trachomatis serovar D infected in human... 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