Compound Detail
CHEMBL5630687
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
O=C1c2cccc3cccc(c23)C(=O)N1CCSc1nnc(Cn2nc(Cc3ccc(F)cc3)c3ccccc3c2=O)o1
Basic Information
| ChEMBL ID | CHEMBL5630687 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CZTPWVGWFHPODZ-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
591.6
MW (Da)
5.10
ALogP
9
HBA
0
HBD
111.2
PSA (Ų)
0.18
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HCT-116 CHEMBL394 | IC50 | 5.4 | 5.4 | 4000.0 | 1 |
| PANC-1 CHEMBL614139 | IC50 | 5.4 | 5.4 | 4000.0 | 1 |
| MIA PaCa-2 CHEMBL614725 | IC50 | 5.35 | 5.35 | 4500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HCT-116 | IC50 | = | 4000.0 | nM | 5.4 | Cytotoxicity against human HCT-116 cells incubated for 72 hrs by MTT assay | 37406384 |
| PANC-1 | IC50 | = | 4000.0 | nM | 5.4 | Cytotoxicity against human PANC-1 cells incubated for 72 hrs by MTT assay | 37406384 |
| MIA PaCa-2 | IC50 | = | 4500.0 | nM | 5.35 | Cytotoxicity against human MIA PaCa-2 cells incubated for 72 hrs by MTT assay | 37406384 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37406384 | 10.1016/j.ejmech.2023.115598 | HCT-116 | 18 |
| 37406384 | 10.1016/j.ejmech.2023.115598 | DNA topoisomerase 1/Deoxyribonucleic acid | 6 |
| 37406384 | 10.1016/j.ejmech.2023.115598 | Poly [ADP-ribose] polymerase 1 | 4 |
| 37406384 | 10.1016/j.ejmech.2023.115598 | Unchecked | 3 |
| 37406384 | 10.1016/j.ejmech.2023.115598 | ADMET | 2 |
| 37406384 | 10.1016/j.ejmech.2023.115598 | Calf thymus DNA | 2 |
| 37406384 | 10.1016/j.ejmech.2023.115598 | MIA PaCa-2 | 2 |
| 37406384 | 10.1016/j.ejmech.2023.115598 | PANC-1 | 2 |
| 37406384 | 10.1016/j.ejmech.2023.115598 | DNA topoisomerase 1 | 2 |
| 37406384 | 10.1016/j.ejmech.2023.115598 | MCF-10A | 1 |
Data from ChEMBL 36 via Core Engine