Compound Detail
CHEMBL5418688
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Basic Information
| ChEMBL ID | CHEMBL5418688 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YYOSSCKBKSEKTR-JXMROGBWSA-N |
3
Targets
3
Activities
1
Assay Types
9
PK Parameters
6
Publications
0
Known Names
Molecular Properties
463.6
MW (Da)
5.35
ALogP
6
HBA
1
HBD
68.2
PSA (Ų)
0.31
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hypoxia-inducible factor 1-alpha inhibitor CHEMBL5909 | IC50 | 5.62 | 5.62 | 2380.0 | 1 |
| A549 CHEMBL392 | IC50 | 5.05 | 5.05 | 8883.0 | 1 |
| HUVEC CHEMBL613979 | IC50 | 4.71 | 4.71 | 19599.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 2443.01 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 4116.5 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 2368.5 | ml/hr | Rattus norvegicus |
| Cmax | 7060.0 | nM | Rattus norvegicus |
| Fu | 0.88 | - | Rattus norvegicus |
| T1/2 | 2.3 | hr | Rattus norvegicus |
| T1/2 | 1.64 | hr | Rattus norvegicus |
| Tmax | 0.033 | hr | Rattus norvegicus |
| Vz | 5.59 | l | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hypoxia-inducible factor 1-alpha inhibitor | IC50 | = | 2380.0 | nM | 5.62 | Inhibition of HIF-1 alpha transcriptional activity in human U-251 cells incubate... | 36774697 |
| A549 | IC50 | = | 8883.0 | nM | 5.05 | Cytotoxicity against human A549 cells assessed as reduction in cell growth incub... | 36774697 |
| HUVEC | IC50 | = | 19599.0 | nM | 4.71 | Cytotoxicity against human HUVEC cells assessed as reduction in cell growth incu... | 36774697 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36774697 | 10.1016/j.ejmech.2023.115171 | ADMET | 18 |
| 36774697 | 10.1016/j.ejmech.2023.115171 | A549 | 5 |
| 36774697 | 10.1016/j.ejmech.2023.115171 | HUVEC | 4 |
| 36774697 | 10.1016/j.ejmech.2023.115171 | Mus musculus | 3 |
| 36774697 | 10.1016/j.ejmech.2023.115171 | Hypoxia-inducible factor 1-alpha inhibitor | 1 |
| 36774697 | 10.1016/j.ejmech.2023.115171 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine