Compound Detail
CHEMBL5423855
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CN(C(=O)c1[nH]c(CN)c(Cl)c1Cl)c1nc2c(OCc3ccccc3)cc(C(=O)O)cc2s1
Basic Information
| ChEMBL ID | CHEMBL5423855 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YTBGWJXPCFMGEK-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
1
PK Parameters
7
Publications
0
Known Names
Molecular Properties
505.4
MW (Da)
4.94
ALogP
6
HBA
3
HBD
121.5
PSA (Ų)
0.33
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| DNA gyrase subunit B CHEMBL1826 | IC50 | 6.89 | 6.89 | 130.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.86 | 4.45 | 13955.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 1.667 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| DNA gyrase subunit B | IC50 | = | 130.0 | nM | 6.89 | Inhibition of Escherichia coli full length wildtype GyrB24 (residue 1 to 220) su... | 36634346 |
| Unchecked | IC50 | = | 13955.0 | nM | 4.86 | Inhibition of Acinetobacter baumannii 1419130 full length wildtype DNA topoisome... | 36634346 |
| Unchecked | IC50 | = | 91350.0 | nM | 4.04 | Inhibition of Pseudomonas aeruginosa PAO1 full length wildtype DNA topoisomerase... | 36634346 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36634346 | 10.1021/acs.jmedchem.2c01597 | Unchecked | 5 |
| 36634346 | 10.1021/acs.jmedchem.2c01597 | Escherichia coli | 2 |
| 36634346 | 10.1021/acs.jmedchem.2c01597 | Acinetobacter baumannii | 2 |
| 36634346 | 10.1021/acs.jmedchem.2c01597 | Pseudomonas aeruginosa | 2 |
| 36634346 | 10.1021/acs.jmedchem.2c01597 | DNA gyrase subunit B | 1 |
| 36634346 | 10.1021/acs.jmedchem.2c01597 | No relevant target | 1 |
| 36634346 | 10.1021/acs.jmedchem.2c01597 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine