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Compound Detail

CHEMBL3794069

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O=C(Nc1ccccc1)c1csc2c(C3CC3)c(Cc3cccc4ccccc34)cc(=O)n12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3794069
Phase Preclinical
Structure Type MOL
InChI Key TYPJPKPPPMYZMM-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

450.6
MW (Da)
6.23
ALogP
4
HBA
1
HBD
50.6
PSA (Ų)
0.34
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 C28H22N2O2S
MW 450.56
Aromatic Rings 5
Heavy Atoms 33
NP-Likeness -0.85

Activity Summary

EC50 2 meas. best 6.59

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Chlamydia trachomatis
CHEMBL614606
 EC50 6.59 6.245 254.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Chlamydia trachomatis EC50 = 254.0 nM 6.59 Antimicrobial activity against Chlamydia trachomatis serovar LGV-L2 infected in ... 26849778
Chlamydia trachomatis EC50 = 1250.0 nM 5.9 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 7
26849778 10.1021/acs.jmedchem.5b01759 HeLa 2
26849778 10.1021/acs.jmedchem.5b01759 No relevant target 1

Data from ChEMBL 36 via Core Engine