Compound Detail
CHEMBL5396693
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Basic Information
| ChEMBL ID | CHEMBL5396693 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VCCYOHCOICDUFL-UHFFFAOYSA-N |
3
Targets
5
Activities
2
Assay Types
1
PK Parameters
5
Publications
0
Known Names
Molecular Properties
398.5
MW (Da)
4.58
ALogP
6
HBA
1
HBD
58.9
PSA (Ų)
0.55
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.0
EC50 1 meas. best 6.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase kinase kinase kinase 1 CHEMBL5749 | IC50 | 9.0 | 7.945 | 1.0 | 2 |
| Mitogen-activated protein kinase kinase kinase kinase 3 CHEMBL5432 | IC50 | 8.52 | 8.52 | 3.0 | 1 |
| Mitogen-activated protein kinase kinase kinase kinase 1 CHEMBL5749 | EC50 | 6.77 | 6.77 | 170.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.72 | 5.72 | 1900.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| F | 80.0 | % | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mitogen-activated protein kinase kinase kinase kinase 1 | IC50 | = | 1.0 | nM | 9.0 | Inhibition of full-length human GST-tagged HPK1 expressed in baculovirus infecte... | 37531921 |
| Mitogen-activated protein kinase kinase kinase kinase 3 | IC50 | = | 3.0 | nM | 8.52 | Inhibition of GLK (unknown origin) | 37531921 |
| Mitogen-activated protein kinase kinase kinase kinase 1 | IC50 | = | 128.0 | nM | 6.89 | Inhibition of human HPK1 in human Jurkat cells assessed as reduction in SLP76 ph... | 37531921 |
| Mitogen-activated protein kinase kinase kinase kinase 1 | EC50 | = | 170.0 | nM | 6.77 | Inhibition of human HPK1 in anti-humanCD3/anti-humanCD28 stimulated human CD3-po... | 37531921 |
| Unchecked | IC50 | = | 1900.0 | nM | 5.72 | Cytotoxicity against anti-humanCD3/anti-humanCD28 stimulated human CD3-positive ... | 37531921 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37531921 | 10.1016/j.bmc.2023.117423 | ADMET | 4 |
| 37531921 | 10.1016/j.bmc.2023.117423 | Mitogen-activated protein kinase kinase kinase kinase 1 | 3 |
| 37531921 | 10.1016/j.bmc.2023.117423 | Unchecked | 2 |
| 37531921 | 10.1016/j.bmc.2023.117423 | No relevant target | 1 |
| 37531921 | 10.1016/j.bmc.2023.117423 | Mitogen-activated protein kinase kinase kinase kinase 3 | 1 |
Data from ChEMBL 36 via Core Engine