Compound Detail
CHEMBL5566629
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Cc1ccc(O)c(C)c1-n1c(N)c(C(=O)N2CCn3nccc3C2)c2nc(C3CC3)c(C)nc21
Basic Information
| ChEMBL ID | CHEMBL5566629 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SJUCQFPJGCKBQX-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
18
PK Parameters
6
Publications
0
Known Names
Molecular Properties
457.5
MW (Da)
3.36
ALogP
8
HBA
2
HBD
115.1
PSA (Ų)
0.49
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.59
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Myelin transcription factor 1 CHEMBL2331044 | IC50 | 8.59 | 8.59 | 2.6 | 1 |
| Cyclin-dependent kinase 1 CHEMBL308 | IC50 | 7.04 | 7.04 | 92.0 | 1 |
| HCC1569 CHEMBL1075456 | IC50 | 6.68 | 6.68 | 210.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 2313.0 | ng.hr.mL-1 | Mus musculus |
| CL | 83.5 | mL.min-1.kg-1 | Mus musculus |
| CL | 52.3 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 27.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 121.7 | mL.min-1.kg-1 | Mus musculus |
| CL | 49.1 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 1.803 | ug.mL-1 | Mus musculus |
| Cmax | 1.784 | ug.mL-1 | Rattus norvegicus |
| F | 55.8 | % | Mus musculus |
| F | 55.9 | % | Rattus norvegicus |
| Fu | 0.099 | - | Homo sapiens |
| Fu | 0.035 | - | Mus musculus |
| Fu | 0.007 | - | Rattus norvegicus |
| Fu | 0.029 | - | Canis lupus familiaris |
| Tmax | 0.25 | hr | Mus musculus |
| Tmax | 0.67 | hr | Rattus norvegicus |
| Vd | 1.3 | L.kg-1 | Mus musculus |
| Vd | 1.4 | 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 | = | 2.6 | nM | 8.59 | Inhibition of human recombinant MYT1 incubated for 60 mins in presence of tracer... | 38146659 |
| Cyclin-dependent kinase 1 | IC50 | = | 92.0 | nM | 7.04 | Inhibition of CDK1 phosphorylation at Thr14 residue in human HCC1569 cells incub... | 38146659 |
| HCC1569 | IC50 | = | 210.0 | nM | 6.68 | 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 | 24 |
| 38146659 | 10.1021/acs.jmedchem.3c01476 | HCC1569 | 3 |
| 38146659 | 10.1021/acs.jmedchem.3c01476 | Myelin transcription factor 1 | 1 |
| 38146659 | 10.1021/acs.jmedchem.3c01476 | Wee1-like protein kinase | 1 |
| 38146659 | 10.1021/acs.jmedchem.3c01476 | Cyclin-dependent kinase 1 | 1 |
| 38146659 | 10.1021/acs.jmedchem.3c01476 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine