Compound Detail
CHEMBL5572884
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Basic Information
| ChEMBL ID | CHEMBL5572884 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BGGQMRVFAYRPSL-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
18
PK Parameters
6
Publications
0
Known Names
Molecular Properties
431.5
MW (Da)
2.79
ALogP
8
HBA
2
HBD
115.1
PSA (Ų)
0.50
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Myelin transcription factor 1 CHEMBL2331044 | IC50 | 8.38 | 8.38 | 4.2 | 1 |
| Cyclin-dependent kinase 1 CHEMBL308 | IC50 | 6.38 | 6.38 | 420.0 | 1 |
| HCC1569 CHEMBL1075456 | IC50 | 5.88 | 5.88 | 1320.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 330.0 | ng.hr.mL-1 | Mus musculus |
| CL | 16.4 | mL.min-1.kg-1 | Homo sapiens |
| CL | 85.4 | mL.min-1.kg-1 | Mus musculus |
| CL | 49.4 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 149.2 | mL.min-1.kg-1 | Mus musculus |
| CL | 46.8 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 0.902 | ug.mL-1 | Mus musculus |
| Cmax | 1.41 | ug.mL-1 | Rattus norvegicus |
| F | 29.3 | % | Mus musculus |
| F | 50.9 | % | Rattus norvegicus |
| Fu | 0.133 | - | Homo sapiens |
| Fu | 0.03 | - | Mus musculus |
| Fu | 0.109 | - | Rattus norvegicus |
| Fu | 0.234 | - | Canis lupus familiaris |
| Tmax | 0.25 | hr | Mus musculus |
| Tmax | 0.25 | hr | Rattus norvegicus |
| Vd | 0.99 | L.kg-1 | Mus musculus |
| Vd | 1.2 | L.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Myelin transcription factor 1 | IC50 | = | 4.2 | nM | 8.38 | Inhibition of human recombinant MYT1 incubated for 60 mins in presence of tracer... | 38146659 |
| Cyclin-dependent kinase 1 | IC50 | = | 420.0 | nM | 6.38 | Inhibition of CDK1 phosphorylation at Thr14 residue in human HCC1569 cells incub... | 38146659 |
| HCC1569 | IC50 | = | 1320.0 | nM | 5.88 | Antiproliferative activity against human HCC1569 cells assessed as inhibition of... | 38146659 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38146659 | 10.1021/acs.jmedchem.3c01476 | ADMET | 23 |
| 38146659 | 10.1021/acs.jmedchem.3c01476 | Wee1-like protein kinase | 2 |
| 38146659 | 10.1021/acs.jmedchem.3c01476 | Myelin transcription factor 1 | 1 |
| 38146659 | 10.1021/acs.jmedchem.3c01476 | Cyclin-dependent kinase 1 | 1 |
| 38146659 | 10.1021/acs.jmedchem.3c01476 | HCC1569 | 1 |
| 38146659 | 10.1021/acs.jmedchem.3c01476 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine