Compound Detail
CHEMBL5566455
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Cc1ccc(O)c(C)c1-n1c(N)c(C(=O)N2CCn3nccc3C2)c2nc(C)c(N3CCC[C@@H](O)C3)nc21
Basic Information
| ChEMBL ID | CHEMBL5566455 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XNDTVGPOUOXLTI-LJQANCHMSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
516.6
MW (Da)
2.45
ALogP
10
HBA
3
HBD
138.6
PSA (Ų)
0.38
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.98
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Myelin transcription factor 1 CHEMBL2331044 | IC50 | 7.98 | 7.98 | 10.4 | 1 |
| HCC1569 CHEMBL1075456 | IC50 | 5.79 | 5.79 | 1640.0 | 1 |
| Cyclin-dependent kinase 1 CHEMBL308 | IC50 | 5.23 | 5.23 | 5891.0 | 1 |
| Wee1-like protein kinase CHEMBL5491 | IC50 | 5.04 | 5.04 | 9140.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Myelin transcription factor 1 | IC50 | = | 10.4 | nM | 7.98 | Inhibition of human recombinant MYT1 incubated for 60 mins in presence of tracer... | 38146659 |
| HCC1569 | IC50 | = | 1640.0 | nM | 5.79 | Antiproliferative activity against human HCC1569 cells assessed as inhibition of... | 38146659 |
| Cyclin-dependent kinase 1 | IC50 | = | 5891.0 | nM | 5.23 | Inhibition of CDK1 phosphorylation at Thr14 residue in human HCC1569 cells incub... | 38146659 |
| Wee1-like protein kinase | IC50 | = | 9140.0 | nM | 5.04 | Inhibition of human recombinant Wee1 preincubated with compound for for 15 mins ... | 38146659 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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 | HCC1569 | 1 |
Data from ChEMBL 36 via Core Engine