Compound Detail
CHEMBL5182845
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Cc1cc(Cl)ccc1-c1ncc(C(=O)N[C@H]2CCc3c(C)ccc(N4CCN(C)CC4)c3C2)cn1
Basic Information
| ChEMBL ID | CHEMBL5182845 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GZKULHXXPZXNCM-QFIPXVFZSA-N |
1
Targets
2
Activities
1
Assay Types
2
PK Parameters
4
Publications
0
Known Names
Molecular Properties
490.1
MW (Da)
4.45
ALogP
5
HBA
1
HBD
61.4
PSA (Ų)
0.59
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 6.0 | 5.15 | 1000.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 262.0 | mL.min-1.g-1 | Mus musculus |
| CL | 43.0 | mL.min-1.g-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 1000.0 | nM | 6.0 | Inhibition of Mycobacterium smegmatis ATP synthase | 34963068 |
| Unchecked | IC50 | = | 50000.0 | nM | 4.3 | Inhibition of human ATP synthase | 34963068 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34963068 | 10.1016/j.ejmech.2021.114059 | ADMET | 3 |
| 34963068 | 10.1016/j.ejmech.2021.114059 | Mycobacterium tuberculosis | 2 |
| 34963068 | 10.1016/j.ejmech.2021.114059 | Unchecked | 2 |
| 34963068 | 10.1016/j.ejmech.2021.114059 | Vero | 1 |
Data from ChEMBL 36 via Core Engine