Compound Detail
CHEMBL5195317
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Basic Information
| ChEMBL ID | CHEMBL5195317 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OPSMVWDXWZVNTD-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
462.3
MW (Da)
4.79
ALogP
6
HBA
3
HBD
96.8
PSA (Ų)
0.37
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 4.93
Kd 1 meas. best 6.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 2 CHEMBL2955 | Kd | 6.05 | 6.05 | 890.0 | 1 |
| SW620/5-FU CHEMBL5209888 | EC50 | 4.93 | 4.93 | 11650.0 | 1 |
| HCT-116 CHEMBL394 | EC50 | 4.42 | 4.42 | 38170.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 2 | Kd | = | 890.0 | nM | 6.05 | Binding affinity to S1PR2 (unknown origin) by SPR assay | 34688013 |
| SW620/5-FU | EC50 | = | 11650.0 | nM | 4.93 | Reversal of 5-FU resistance against human SW620/5-FU cells assessed as reduction... | 34688013 |
| HCT-116 | EC50 | = | 38170.0 | nM | 4.42 | Reversal of 5-FU resistance against 5-FU resistant DPD expressed human HCT-116 c... | 34688013 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34688013 | 10.1016/j.ejmech.2021.113923 | Sphingosine 1-phosphate receptor 2 | 1 |
| 34688013 | 10.1016/j.ejmech.2021.113923 | HCT-116 | 1 |
| 34688013 | 10.1016/j.ejmech.2021.113923 | SW620/5-FU | 1 |
Data from ChEMBL 36 via Core Engine