Compound Detail
CHEMBL5560792
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Cl.Cl.N=C(N)NCCNc1c2c(c(NCCNC(=N)N)c3nsnc13)C(=O)c1ccccc1C2=O
Basic Information
| ChEMBL ID | CHEMBL5560792 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XLWZKTFKLXVMBI-UHFFFAOYSA-N |
| Parent Compound | CHEMBL6069498 |
| Active Moiety | CHEMBL6069498 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
466.5
MW (Da)
0.26
ALogP
9
HBA
8
HBD
207.8
PSA (Ų)
0.08
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HCT-116 CHEMBL394 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HCT-116 | IC50 | = | 10000.0 | nM | 5.0 | Antiproliferative activity against human HCT-116 cells by MTT assay | 38387333 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38387333 | 10.1016/j.ejmech.2024.116222 | quadruplex DNA | 6 |
| 38387333 | 10.1016/j.ejmech.2024.116222 | K562 | 1 |
| 38387333 | 10.1016/j.ejmech.2024.116222 | HCT-116 | 1 |
| 38387333 | 10.1016/j.ejmech.2024.116222 | MDA-MB-231 | 1 |
| 38387333 | 10.1016/j.ejmech.2024.116222 | Unchecked | 1 |
| 38387333 | 10.1016/j.ejmech.2024.116222 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine