Compound Detail
CHEMBL5290318
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Basic Information
| ChEMBL ID | CHEMBL5290318 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VGJZVOUZZFXQBK-UHFFFAOYSA-N |
1
Targets
4
Activities
1
Assay Types
13
PK Parameters
10
Publications
0
Known Names
Molecular Properties
433.6
MW (Da)
5.06
ALogP
5
HBA
0
HBD
40.2
PSA (Ų)
0.50
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| ECa-109 cell line CHEMBL614668 | IC50 | 8.0 | 7.2275 | 9.9 | 4 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 2688.45 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 2665.45 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 2742.45 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 2737.4 | ng.hr.mL-1 | Rattus norvegicus |
| Cmax | 3628.19 | nM | Rattus norvegicus |
| Cmax | 1468.11 | nM | Rattus norvegicus |
| F | 7.65 | % | Rattus norvegicus |
| MRT | 2.68 | hr | Rattus norvegicus |
| MRT | 4.89 | hr | Rattus norvegicus |
| T1/2 | 8.43 | hr | Rattus norvegicus |
| T1/2 | 7.37 | hr | Rattus norvegicus |
| Tmax | 0.17 | hr | Rattus norvegicus |
| Tmax | 0.38 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| ECa-109 cell line | IC50 | = | 9.9 | nM | 8.0 | Reversal of VCR -resistance in human Eca-109 cells assessed as vincristine IC50 ... | 36892076 |
| ECa-109 cell line | IC50 | = | 9.9 | nM | 8.0 | Reversal of VCR -resistance in human Eca-109 cells assessed as cell viability at... | 36892076 |
| ECa-109 cell line | IC50 | = | 66.1 | nM | 7.18 | Reversal of VCR -resistance in human Eca-109 cells assessed as cell viability at... | 36892076 |
| ECa-109 cell line | IC50 | = | 1872.0 | nM | 5.73 | Reversal of VCR -resistance in human Eca-109 cells assessed as cell viability at... | 36892076 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36892076 | 10.1021/acs.jmedchem.2c02061 | ECa-109 cell line | 42 |
| 36892076 | 10.1021/acs.jmedchem.2c02061 | ADMET | 24 |
| 36892076 | 10.1021/acs.jmedchem.2c02061 | ATP-dependent translocase ABCB1 | 11 |
| 36892076 | 10.1021/acs.jmedchem.2c02061 | Unchecked | 3 |
| 36892076 | 10.1021/acs.jmedchem.2c02061 | No relevant target | 1 |
| 36892076 | 10.1021/acs.jmedchem.2c02061 | HEK-293T | 1 |
| 36892076 | 10.1021/acs.jmedchem.2c02061 | GES1 | 1 |
| 36892076 | 10.1021/acs.jmedchem.2c02061 | HK-2 | 1 |
| 36892076 | 10.1021/acs.jmedchem.2c02061 | Broad substrate specificity ATP-binding cassette transporter ABCG2 | 1 |
| 36892076 | 10.1021/acs.jmedchem.2c02061 | Multidrug resistance-associated protein 1 | 1 |
Data from ChEMBL 36 via Core Engine