Compound Detail
CHEMBL5595359
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Basic Information
| ChEMBL ID | CHEMBL5595359 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RFJLMZHFMDJXPN-UHFFFAOYSA-N |
| Parent Compound | CHEMBL6068992 |
| Active Moiety | CHEMBL6068992 |
4
Targets
4
Activities
2
Assay Types
4
PK Parameters
5
Publications
0
Known Names
Molecular Properties
403.0
MW (Da)
4.76
ALogP
5
HBA
0
HBD
22.6
PSA (Ų)
0.65
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.55
Kd 1 meas. best 5.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(2) dopamine receptor CHEMBL217 | IC50 | 5.55 | 5.55 | 2786.0 | 1 |
| Ishikawa CHEMBL614649 | IC50 | 5.19 | 5.19 | 6520.0 | 1 |
| Stress-70 protein, mitochondrial CHEMBL4295757 | Kd | 5.16 | 5.16 | 6980.0 | 1 |
| KLE CHEMBL2366239 | IC50 | 4.99 | 4.99 | 10320.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 50.0 | mL.min-1.kg-1 | Homo sapiens |
| CL | 1706.4 | mL.min-1.kg-1 | Mus musculus |
| T1/2 | 0.415 | hr | Homo sapiens |
| T1/2 | 0.05333 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D(2) dopamine receptor | IC50 | = | 2786.0 | nM | 5.55 | Antagonist activity at DRD2 (unknown origin) | 39082833 |
| Ishikawa | IC50 | = | 6520.0 | nM | 5.19 | Inhibition of cell proliferation in human Ishikawa cells incubated for 48 hrs by... | 39082833 |
| Stress-70 protein, mitochondrial | Kd | = | 6980.0 | nM | 5.16 | Binding affinity to recombinant His-tagged GRP75 (unknown origin) by MST assay | 39082833 |
| KLE | IC50 | = | 10320.0 | nM | 4.99 | Inhibition of cell proliferation in human KLE cells incubated for 48 hrs by CCK-... | 39082833 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 39082833 | 10.1021/acs.jmedchem.4c00638 | ADMET | 5 |
| 39082833 | 10.1021/acs.jmedchem.4c00638 | Ishikawa | 1 |
| 39082833 | 10.1021/acs.jmedchem.4c00638 | KLE | 1 |
| 39082833 | 10.1021/acs.jmedchem.4c00638 | Stress-70 protein, mitochondrial | 1 |
| 39082833 | 10.1021/acs.jmedchem.4c00638 | D(2) dopamine receptor | 1 |
Data from ChEMBL 36 via Core Engine