Compound Detail
CHEMBL4779423
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Basic Information
| ChEMBL ID | CHEMBL4779423 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BQROJYIEHOOQBY-UHFFFAOYSA-N |
3
Targets
5
Activities
1
Assay Types
4
PK Parameters
5
Publications
0
Known Names
Molecular Properties
354.3
MW (Da)
3.83
ALogP
6
HBA
2
HBD
68.3
PSA (Ų)
0.82
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase ULK1 CHEMBL6006 | IC50 | 7.89 | 7.185 | 13.0 | 2 |
| MDA-MB-468 CHEMBL614335 | IC50 | 6.52 | 6.52 | 300.0 | 1 |
| Serine/threonine-protein kinase ULK2 CHEMBL5435 | IC50 | 6.32 | 6.13 | 476.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 814.96 | ng.hr.mL-1 | Mus musculus |
| Cmax | 990.0 | nM | Mus musculus |
| T1/2 | 1.7 | hr | Mus musculus |
| Tmax | 1.0 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase ULK1 | IC50 | = | 13.0 | nM | 7.89 | Inhibition of recombinant human ULK1 (1-649) expressed in Sf9 cells using myelin... | 33200929 |
| MDA-MB-468 | IC50 | = | 300.0 | nM | 6.52 | Cytotoxicity against human MDA-MB-468 cells measured after 72 hrs by Celltiter-G... | 33200929 |
| Serine/threonine-protein kinase ULK1 | IC50 | = | 328.0 | nM | 6.48 | Inhibition of ULK1 (unknown origin) expressed in HEK293T cells incubated for 2 h... | 33200929 |
| Serine/threonine-protein kinase ULK2 | IC50 | = | 476.0 | nM | 6.32 | Inhibition of recombinant human ULK2 (1 to 478 residues) expressed in Sf9 cells ... | 33200929 |
| Serine/threonine-protein kinase ULK2 | IC50 | = | 1158.0 | nM | 5.94 | Inhibition of ULK2 (unknown origin) expressed in HEK293T cells incubated for 2 h... | 33200929 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33200929 | 10.1021/acs.jmedchem.0c00873 | MDA-MB-468 | 11 |
| 33200929 | 10.1021/acs.jmedchem.0c00873 | ADMET | 7 |
| 33200929 | 10.1021/acs.jmedchem.0c00873 | Unchecked | 6 |
| 33200929 | 10.1021/acs.jmedchem.0c00873 | Serine/threonine-protein kinase ULK1 | 5 |
| 33200929 | 10.1021/acs.jmedchem.0c00873 | Serine/threonine-protein kinase ULK2 | 2 |
Data from ChEMBL 36 via Core Engine