Compound Detail
CHEMBL5558538
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Basic Information
| ChEMBL ID | CHEMBL5558538 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LGDROMVQTALVNT-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
5
PK Parameters
10
Publications
0
Known Names
Molecular Properties
436.5
MW (Da)
3.43
ALogP
6
HBA
1
HBD
74.2
PSA (Ų)
0.53
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MAP kinase-interacting serine/threonine-protein kinase 1 CHEMBL4718 | IC50 | 9.1 | 9.1 | 0.8 | 1 |
| MAP kinase-interacting serine/threonine-protein kinase 2 CHEMBL4204 | IC50 | 8.82 | 8.82 | 1.5 | 1 |
| Epidermal growth factor receptor CHEMBL203 | IC50 | 6.64 | 6.64 | 230.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 4.26 | mL.min-1.kg-1 | Homo sapiens |
| CL | 77.06 | mL.min-1.kg-1 | Rattus norvegicus |
| T1/2 | 2.0 | hr | Rattus norvegicus |
| T1/2 | 6.794 | hr | Homo sapiens |
| T1/2 | 0.5372 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MAP kinase-interacting serine/threonine-protein kinase 1 | IC50 | = | 0.8 | nM | 9.1 | Inhibition of Mnk1 (unknown origin) incubated for 60 mins in presence of ATP/sub... | 38759457 |
| MAP kinase-interacting serine/threonine-protein kinase 2 | IC50 | = | 1.5 | nM | 8.82 | Inhibition of Mnk2 (unknown origin) incubated for 60 mins in presence of ATP/sub... | 38759457 |
| Epidermal growth factor receptor | IC50 | = | 230.0 | nM | 6.64 | Inhibition of EGFR (unknown origin) by kinomescan profiling analysis | 38759457 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38759457 | 10.1016/j.ejmech.2024.116499 | ADMET | 19 |
| 38759457 | 10.1016/j.ejmech.2024.116499 | Unchecked | 8 |
| 38759457 | 10.1016/j.ejmech.2024.116499 | MOLM-13 | 4 |
| 38759457 | 10.1016/j.ejmech.2024.116499 | K562 | 4 |
| 38759457 | 10.1016/j.ejmech.2024.116499 | MAP kinase-interacting serine/threonine-protein kinase 1 | 2 |
| 38759457 | 10.1016/j.ejmech.2024.116499 | MAP kinase-interacting serine/threonine-protein kinase 2 | 2 |
| 38759457 | 10.1016/j.ejmech.2024.116499 | Epidermal growth factor receptor | 2 |
| 38759457 | 10.1016/j.ejmech.2024.116499 | HCT-116 | 1 |
| 38759457 | 10.1016/j.ejmech.2024.116499 | L02 | 1 |
| 38759457 | 10.1016/j.ejmech.2024.116499 | HL-60 | 1 |
Data from ChEMBL 36 via Core Engine