Compound Detail
CHEMBL2179281
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CCCCC[C@H](c1ccc(C(=O)O)c(Oc2cccc(Br)c2)c1)N1CCC[C@H](n2cc(C)c(=O)[nH]c2=O)C1
Basic Information
| ChEMBL ID | CHEMBL2179281 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NBIFTJOTVIZGJA-WIOPSUGQSA-N |
2
Targets
2
Activities
1
Assay Types
1
PK Parameters
13
Publications
0
Known Names
Molecular Properties
584.5
MW (Da)
6.06
ALogP
6
HBA
2
HBD
104.6
PSA (Ų)
0.28
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 9.3 | 9.3 | 0.5 | 1 |
| Thymidylate kinase CHEMBL4388 | IC50 | 4.5 | 4.5 | 32000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 30.2 | uL.min-1.(10^6cells)-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 0.5 | nM | 9.3 | Inhibition of Staphylococcus aureus thymidylate kinase assessed as effect on con... | 23043329 |
| Thymidylate kinase | IC50 | = | 32000.0 | nM | 4.5 | Inhibition of human thymidylate kinase assessed as effect on ATP production by E... | 23043329 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23043329 | 10.1021/jm3011806 | Staphylococcus aureus | 2 |
| 23043329 | 10.1021/jm3011806 | Unchecked | 2 |
| 23043329 | 10.1021/jm3011806 | Candida albicans | 1 |
| 23043329 | 10.1021/jm3011806 | A549 | 1 |
| 23043329 | 10.1021/jm3011806 | Thymidylate kinase | 1 |
| 23043329 | 10.1021/jm3011806 | Enterococcus faecalis | 1 |
| 23043329 | 10.1021/jm3011806 | Enterococcus faecium | 1 |
| 23043329 | 10.1021/jm3011806 | Staphylococcus epidermidis | 1 |
| 23043329 | 10.1021/jm3011806 | Streptococcus pyogenes | 1 |
| 23043329 | 10.1021/jm3011806 | Streptococcus pneumoniae | 1 |
| 23043329 | 10.1021/jm3011806 | No relevant target | 1 |
| - | 10.6019/CHEMBL3301361 | ADMET | 1 |
| - | 10.6019/CHEMBL3301361 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine