Compound Detail
CHEMBL5612596
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Cc1[nH]c(C(=O)Nc2nc3c(OC(C)C4CCNCC4)cc(C(=O)O)cc3s2)c(Cl)c1Cl
Basic Information
| ChEMBL ID | CHEMBL5612596 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HZPQUOUTGGWQHS-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
497.4
MW (Da)
4.96
ALogP
6
HBA
4
HBD
116.3
PSA (Ų)
0.38
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.39
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| DNA gyrase subunit A/DNA gyrase subunit B CHEMBL3430898 | IC50 | 8.39 | 8.39 | 4.1 | 1 |
| Unchecked CHEMBL612545 | IC50 | 8.24 | 7.62 | 5.7 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| DNA gyrase subunit A/DNA gyrase subunit B | IC50 | = | 4.1 | nM | 8.39 | Inhibition of Mycobacterium tuberculosis DNA gyrase using supercoiled pBR322 DNA... | 39053193 |
| Unchecked | IC50 | = | 5.7 | nM | 8.24 | Inhibition of Mycobacterium smegmatis DNA gyrase using supercoiled pBR322 DNA as... | 39053193 |
| Unchecked | IC50 | = | 99.0 | nM | 7.0 | Inhibition of Escherichia coli DNA topoisomerase IV supercoiling using supercoil... | 39053193 |
Literature References
Data from ChEMBL 36 via Core Engine