Compound Detail
CHEMBL5193759
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Basic Information
| ChEMBL ID | CHEMBL5193759 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JLZBHJGZPHUQKG-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
506.6
MW (Da)
6.83
ALogP
5
HBA
2
HBD
75.7
PSA (Ų)
0.32
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.53
Kd 1 meas. best 9.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 2 CHEMBL2955 | Kd | 9.2 | 9.2 | 0.6 | 1 |
| HCT-116 CHEMBL394 | IC50 | 5.53 | 5.53 | 2930.0 | 1 |
| SW620/5-FU CHEMBL5209888 | IC50 | 5.49 | 5.49 | 3210.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 2 | Kd | = | 0.63 | nM | 9.2 | Binding affinity to S1PR2 (unknown origin) assessed as dissociation constant by ... | 36269639 |
| HCT-116 | IC50 | = | 2930.0 | nM | 5.53 | Reversal of 5-FU resistance in human HCT-116 cells overexpressing DPD assessed a... | 36269639 |
| SW620/5-FU | IC50 | = | 3210.0 | nM | 5.49 | Reversal of 5-FU resistance in human SW620/5-FU cells assessed as reduction in c... | 36269639 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36269639 | 10.1021/acs.jmedchem.2c00958 | HCT-116 | 2 |
| 36269639 | 10.1021/acs.jmedchem.2c00958 | SW620/5-FU | 2 |
| 36269639 | 10.1021/acs.jmedchem.2c00958 | HT-29 | 2 |
| 36269639 | 10.1021/acs.jmedchem.2c00958 | NCM460 | 2 |
| 36269639 | 10.1021/acs.jmedchem.2c00958 | Sphingosine 1-phosphate receptor 2 | 1 |
| 36269639 | 10.1021/acs.jmedchem.2c00958 | Sphingosine 1-phosphate receptor 1 | 1 |
| 36269639 | 10.1021/acs.jmedchem.2c00958 | Sphingosine 1-phosphate receptor 3 | 1 |
| 36269639 | 10.1021/acs.jmedchem.2c00958 | Sphingosine 1-phosphate receptor 4 | 1 |
| 36269639 | 10.1021/acs.jmedchem.2c00958 | Sphingosine 1-phosphate receptor 5 | 1 |
Data from ChEMBL 36 via Core Engine