Compound Detail
CHEMBL5425904
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Cc1[nH]c(C(=O)Nc2nc3c(OC(C)c4ccc(CN5CCOCC5)cc4)cc(C(=O)O)cc3s2)c(Cl)c1Cl
Basic Information
| ChEMBL ID | CHEMBL5425904 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DTGBUDRSYGKZQL-UHFFFAOYSA-N |
1
Targets
3
Activities
1
Assay Types
2
PK Parameters
7
Publications
0
Known Names
Molecular Properties
589.5
MW (Da)
6.16
ALogP
7
HBA
3
HBD
116.8
PSA (Ų)
0.23
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.58
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 7.58 | 7.1833 | 26.0 | 3 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Fu | 0.001 | - | Homo sapiens |
| Fu | 0.001 | - | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 26.0 | nM | 7.58 | Inhibition of Acinetobacter baumannii 1419130 full length wildtype DNA topoisome... | 36634346 |
| Unchecked | IC50 | = | 101.0 | nM | 7.0 | Inhibition of Pseudomonas aeruginosa PAO1 full length wildtype DNA topoisomerase... | 36634346 |
| Unchecked | IC50 | = | 107.0 | nM | 6.97 | Inhibition of Escherichia coli topoisomerase IV assessed as reduction in decaten... | 36634346 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36634346 | 10.1021/acs.jmedchem.2c01597 | Pseudomonas aeruginosa | 10 |
| 36634346 | 10.1021/acs.jmedchem.2c01597 | Acinetobacter baumannii | 8 |
| 36634346 | 10.1021/acs.jmedchem.2c01597 | Unchecked | 5 |
| 36634346 | 10.1021/acs.jmedchem.2c01597 | Escherichia coli | 2 |
| 36634346 | 10.1021/acs.jmedchem.2c01597 | No relevant target | 2 |
| 36634346 | 10.1021/acs.jmedchem.2c01597 | ADMET | 2 |
| 36634346 | 10.1021/acs.jmedchem.2c01597 | DNA gyrase subunit B | 1 |
Data from ChEMBL 36 via Core Engine