Compound Detail
CHEMBL1254577
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Basic Information
| ChEMBL ID | CHEMBL1254577 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MSTXJJGAXXJCBY-UHFFFAOYSA-N |
3
Targets
6
Activities
1
Assay Types
7
PK Parameters
18
Publications
0
Known Names
Molecular Properties
446.5
MW (Da)
3.14
ALogP
4
HBA
2
HBD
64.7
PSA (Ų)
0.63
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Phospholipase D2 CHEMBL2734 | IC50 | 7.7 | 7.7 | 20.0 | 2 |
| Phospholipase D1 CHEMBL2536 | IC50 | 5.82 | 5.82 | 1500.0 | 2 |
| SARS-CoV-2 CHEMBL4303835 | IC50 | 4.93 | 4.93 | 11640.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 61.5 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 203.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Fu | 0.02 | - | Rattus norvegicus |
| Fu | 0.02 | - | Homo sapiens |
| MRT | 0.01833 | hr | Rattus norvegicus |
| MRT | 0.03667 | hr | Rattus norvegicus |
| T1/2 | 0.02533 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Phospholipase D2 | IC50 | = | 20.0 | nM | 7.7 | Inhibition of human GST-tagged PLD2A in human HEK293 cells | 20735042 |
| Phospholipase D2 | IC50 | = | 20.0 | nM | 7.7 | Inhibition of PLD2 (unknown origin) | 30528979 |
| Phospholipase D1 | IC50 | = | 1500.0 | nM | 5.82 | Inhibition of PLD1 in human calu1 cells | 20735042 |
| Phospholipase D1 | IC50 | = | 1500.0 | nM | 5.82 | Inhibition of PLD1 (unknown origin) | 30528979 |
| SARS-CoV-2 | IC50 | = | 11640.0 | nM | 4.93 | Determination of IC50 values for inhibition of SARS-CoV-2 induced cytotoxicity o... | - |
| SARS-CoV-2 | IC50 | = | 11640.0 | nM | 4.93 | Determination of IC50 values for inhibition of SARS-CoV-2 induced cytotoxicity o... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20735042 | 10.1021/jm100814g | Phospholipase D2 | 10 |
| 20735042 | 10.1021/jm100814g | Rattus norvegicus | 5 |
| 20735042 | 10.1021/jm100814g | Plasma | 4 |
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 4 |
| - | 10.6019/CHEMBL4808148 | Histone deacetylase 6 | 2 |
| - | 10.6019/CHEMBL4495565 | ADMET | 2 |
| - | 10.6019/CHEMBL4495565 | Vero C1008 | 2 |
| 20735042 | 10.1021/jm100814g | Brain | 2 |
| 23445448 | 10.1021/jm301782e | Phospholipase D2 | 1 |
| 23445448 | 10.1021/jm301782e | Phospholipase D1 | 1 |
| - | 10.21203/rs.3.rs-23951/v1 | SARS-CoV-2 | 1 |
| 30528979 | 10.1016/j.bmcl.2018.10.033 | Phospholipase D1 | 1 |
| 30528979 | 10.1016/j.bmcl.2018.10.033 | Unchecked | 1 |
| 30528979 | 10.1016/j.bmcl.2018.10.033 | Phospholipase D2 | 1 |
| - | 10.6019/CHEMBL4495564 | Replicase polyprotein 1ab | 1 |
| 20735042 | 10.1021/jm100814g | Unchecked | 1 |
| 20735042 | 10.1021/jm100814g | Phospholipase D1 | 1 |
| 20735042 | 10.1021/jm100814g | ADMET | 1 |
Data from ChEMBL 36 via Core Engine