Compound Detail
CHEMBL5397290
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Basic Information
| ChEMBL ID | CHEMBL5397290 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GFEVOBQWEKTOLR-HUUCEWRRSA-N |
3
Targets
5
Activities
3
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
378.9
MW (Da)
3.48
ALogP
5
HBA
2
HBD
80.6
PSA (Ų)
0.71
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 6.87
IC50 2 meas. best 8.15
Ki 1 meas. best 8.13
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase kinase kinase kinase 3 CHEMBL5432 | IC50 | 8.15 | 8.15 | 7.0 | 1 |
| Mitogen-activated protein kinase kinase kinase kinase 1 CHEMBL5749 | Ki | 8.13 | 8.13 | 7.4 | 1 |
| Unchecked CHEMBL612545 | EC50 | 6.87 | 6.465 | 135.0 | 2 |
| Mitogen-activated protein kinase kinase kinase kinase 1 CHEMBL5749 | IC50 | 5.57 | 5.57 | 2720.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mitogen-activated protein kinase kinase kinase kinase 3 | IC50 | = | 7.0 | nM | 8.15 | Inhibition of MAP4K3 (unknown origin) by by FRET based Z'-LYTE assay | 36940470 |
| Mitogen-activated protein kinase kinase kinase kinase 1 | Ki | = | 7.4 | nM | 8.13 | Inhibition of full length human recombinant HPK1 expressed in baculovirus-infect... | 36940470 |
| Unchecked | EC50 | = | 135.0 | nM | 6.87 | Inhibition of IL-2 production in human T-activator CD3/CD28-stimulated HPK1 knoc... | 36940470 |
| Unchecked | EC50 | = | 864.0 | nM | 6.06 | Inhibition of IL-2 production in wild type human T-activator CD3/CD28-stimulated... | 36940470 |
| Mitogen-activated protein kinase kinase kinase kinase 1 | IC50 | = | 2720.0 | nM | 5.57 | Inhibition of HPK1 in human Jurkat cells assessed as reduction in SLP76 phosphor... | 36940470 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36940470 | 10.1021/acs.jmedchem.2c02038 | Unchecked | 5 |
| 36940470 | 10.1021/acs.jmedchem.2c02038 | Mitogen-activated protein kinase kinase kinase kinase 1 | 2 |
| 36940470 | 10.1021/acs.jmedchem.2c02038 | No relevant target | 1 |
| 36940470 | 10.1021/acs.jmedchem.2c02038 | Mitogen-activated protein kinase kinase kinase kinase 3 | 1 |
Data from ChEMBL 36 via Core Engine