Compound Detail
CHEMBL4866321
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Basic Information
| ChEMBL ID | CHEMBL4866321 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KKYTWDYPPVHFSN-UHFFFAOYSA-N |
1
Targets
3
Activities
1
Assay Types
1
PK Parameters
4
Publications
0
Known Names
Molecular Properties
311.2
MW (Da)
4.04
ALogP
3
HBA
2
HBD
66.9
PSA (Ų)
0.82
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 4.06
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HCT-116 CHEMBL394 | EC50 | 4.06 | 4.06 | 86210.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Ka | 5.69 | 10^6/M/s | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HCT-116 | EC50 | = | 86210.0 | nM | 4.06 | Reversal of 5-FU resistance against human HCT-116 cells overexpressing DPD asses... | 34411894 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34411894 | 10.1016/j.ejmech.2021.113775 | Sphingosine 1-phosphate receptor 2 | 3 |
| 34411894 | 10.1016/j.ejmech.2021.113775 | Unchecked | 1 |
| 34411894 | 10.1016/j.ejmech.2021.113775 | HCT-116 | 1 |
| 34411894 | 10.1016/j.ejmech.2021.113775 | NCM460 | 1 |
Data from ChEMBL 36 via Core Engine