Compound Detail
CHEMBL5399967
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Basic Information
| ChEMBL ID | CHEMBL5399967 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FBLPWEPWFONTID-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
16
PK Parameters
7
Publications
0
Known Names
Molecular Properties
405.5
MW (Da)
5.10
ALogP
4
HBA
1
HBD
59.3
PSA (Ų)
0.51
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.87
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| GL261 CHEMBL4483239 | IC50 | 5.87 | 5.87 | 1350.0 | 1 |
| ALK tyrosine kinase receptor CHEMBL4247 | IC50 | 5.16 | 5.16 | 7000.0 | 1 |
| U-87 MG CHEMBL614247 | IC50 | 5.14 | 5.14 | 7250.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 884.88 | ng.hr.mL-1 | Mus musculus |
| AUC | 924.56 | ng.hr.mL-1 | Mus musculus |
| AUC | 339.79 | ng.hr.mL-1 | Mus musculus |
| AUC | 420.5 | ng.hr.mL-1 | Mus musculus |
| Cmax | 4877.69 | nM | Mus musculus |
| Cmax | 290.0 | nM | Mus musculus |
| F | 38.4 | % | Mus musculus |
| MRT | 0.63 | hr | Mus musculus |
| MRT | 0.84 | hr | Mus musculus |
| MRT | 2.25 | hr | Mus musculus |
| MRT | 4.6 | hr | Mus musculus |
| T1/2 | 1.13 | hr | Mus musculus |
| T1/2 | 3.55 | hr | Mus musculus |
| Tmax | 0.08 | hr | Mus musculus |
| Tmax | 0.58 | hr | Mus musculus |
| Vd | 8.89 | L.kg-1 | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| GL261 | IC50 | = | 1350.0 | nM | 5.87 | Anti-proliferative activity against mouse GL261 cells assessed as cell viability... | 37861443 |
| ALK tyrosine kinase receptor | IC50 | = | 7000.0 | nM | 5.16 | Inhibition of human ALK using GF-IRtide as substrate by Kinase-Glo Plus luminesc... | 37861443 |
| U-87 MG | IC50 | = | 7250.0 | nM | 5.14 | Anti-proliferative activity against human U-87 MG cells assessed as cell viabili... | 37861443 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37861443 | 10.1021/acs.jmedchem.3c01090 | GL261 | 20 |
| 37861443 | 10.1021/acs.jmedchem.3c01090 | ADMET | 18 |
| 37861443 | 10.1021/acs.jmedchem.3c01090 | ALK tyrosine kinase receptor | 12 |
| 37861443 | 10.1021/acs.jmedchem.3c01090 | U-87 MG | 3 |
| 37861443 | 10.1021/acs.jmedchem.3c01090 | Mus musculus | 1 |
| 37861443 | 10.1021/acs.jmedchem.3c01090 | HeLa | 1 |
| 37861443 | 10.1021/acs.jmedchem.3c01090 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine