Compound Detail
CHEMBL4466824
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CC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC/C=C/c2ccc3c(c2)c(=O)c(C(N)=O)cn3C2CC2)C[C@@H](C)/C(=N\OC)[C@H](C)[C@H]2OC(=O)O[C@@]21C
Basic Information
| ChEMBL ID | CHEMBL4466824 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IMJKFUIYSCLDCM-GKFCFISZSA-N |
1
Targets
1
Activities
1
Assay Types
7
PK Parameters
8
Publications
0
Known Names
Molecular Properties
913.0
MW (Da)
5.26
ALogP
16
HBA
2
HBD
216.7
PSA (Ų)
0.17
QED
3
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.83
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 4.83 | 4.83 | 14900.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 4774.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 4605.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 80.83 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 404.14 | nM | Rattus norvegicus |
| MRT | 8.32 | hr | Rattus norvegicus |
| T1/2 | 4.34 | hr | Rattus norvegicus |
| Tmax | 6.67 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 3A4 | IC50 | = | 14900.0 | nM | 4.83 | Inhibition of CYP3A4 in human liver microsomes assessed as reduction in metaboli... | 30852383 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30852383 | 10.1016/j.ejmech.2019.02.073 | Streptococcus pneumoniae | 9 |
| 30852383 | 10.1016/j.ejmech.2019.02.073 | Streptococcus pyogenes | 9 |
| 30852383 | 10.1016/j.ejmech.2019.02.073 | ADMET | 7 |
| 30852383 | 10.1016/j.ejmech.2019.02.073 | Staphylococcus aureus | 4 |
| 30852383 | 10.1016/j.ejmech.2019.02.073 | Haemophilus influenzae | 3 |
| 30852383 | 10.1016/j.ejmech.2019.02.073 | Moraxella catarrhalis | 3 |
| 30852383 | 10.1016/j.ejmech.2019.02.073 | Rattus norvegicus | 2 |
| 30852383 | 10.1016/j.ejmech.2019.02.073 | Cytochrome P450 3A4 | 1 |
Data from ChEMBL 36 via Core Engine