Compound Detail
CHEMBL4087188
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Nc1c(Cc2cccc3ccccc23)c(C2CC2)c2n(c1=O)C(n1cc(-c3ccccc3)nn1)CS2
Basic Information
| ChEMBL ID | CHEMBL4087188 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IGDPCKCSYRPAMD-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
7
PK Parameters
11
Publications
0
Known Names
Molecular Properties
491.6
MW (Da)
5.46
ALogP
7
HBA
1
HBD
78.7
PSA (Ų)
0.35
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Chlamydia trachomatis CHEMBL614606 | EC50 | 7.89 | 7.675 | 13.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 49.16 | ng.hr.mL-1 | Mus musculus |
| CL | 187.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 135.0 | mL.min-1.g-1 | Mus musculus |
| CL | 0.51 | L/hr | Mus musculus |
| Cmax | 40.0 | nM | Mus musculus |
| Fu | 0.001 | - | Mus musculus |
| T1/2 | 3.7 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Chlamydia trachomatis | EC50 | = | 13.0 | nM | 7.89 | Antimicrobial activity against Chlamydia trachomatis serovar LGV-L2 454/Bu infec... | 29053275 |
| Chlamydia trachomatis | EC50 | = | 35.0 | nM | 7.46 | Antimicrobial activity against Chlamydia trachomatis serovar D UW-3 infected in ... | 29053275 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32206238 | 10.1039/C9MD00405J | ADMET | 10 |
| 29053275 | 10.1021/acs.jmedchem.7b00716 | Chlamydia trachomatis | 6 |
| 29053275 | 10.1021/acs.jmedchem.7b00716 | Salmonella typhimurium | 4 |
| 32206238 | 10.1039/C9MD00405J | Chlamydia trachomatis | 2 |
| 29053275 | 10.1021/acs.jmedchem.7b00716 | Candida albicans | 1 |
| 29053275 | 10.1021/acs.jmedchem.7b00716 | Streptococcus agalactiae | 1 |
| 29053275 | 10.1021/acs.jmedchem.7b00716 | Lactobacillus jensenii | 1 |
| 29053275 | 10.1021/acs.jmedchem.7b00716 | Staphylococcus aureus | 1 |
| 29053275 | 10.1021/acs.jmedchem.7b00716 | Escherichia coli | 1 |
| 29053275 | 10.1021/acs.jmedchem.7b00716 | HeLa 229 | 1 |
| 32206238 | 10.1039/C9MD00405J | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine