Compound Detail
CHEMBL5175095
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Basic Information
| ChEMBL ID | CHEMBL5175095 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MBIPPXGZZKZFBA-UHFFFAOYSA-N |
3
Targets
5
Activities
2
Assay Types
12
PK Parameters
12
Publications
0
Known Names
Molecular Properties
446.3
MW (Da)
4.62
ALogP
6
HBA
3
HBD
96.8
PSA (Ų)
0.31
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 3 meas. best 7.46
EC50 2 meas. best 5.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 2 CHEMBL2955 | Kd | 7.46 | 7.0767 | 34.8 | 3 |
| HCT-116 CHEMBL394 | EC50 | 5.09 | 5.09 | 8210.0 | 1 |
| SW620/5-FU CHEMBL5209888 | EC50 | 5.04 | 5.04 | 9150.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 10325.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 11203.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 10065.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 11700.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 1.5 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 1.5 | mL.min-1.kg-1 | Rattus norvegicus |
| MRT | 8.5 | hr | Rattus norvegicus |
| MRT | 8.3 | hr | Rattus norvegicus |
| T1/2 | 6.0 | hr | Rattus norvegicus |
| T1/2 | 4.4 | hr | Rattus norvegicus |
| Vd | 1.8 | L.kg-1 | Rattus norvegicus |
| Vd | 2.0 | L.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 2 | Kd | = | 34.8 | nM | 7.46 | Binding affinity to S1PR2 (unknown origin) assessed as dissociation constant by ... | 36269639 |
| Sphingosine 1-phosphate receptor 2 | Kd | = | 34.8 | nM | 7.46 | Binding affinity to S1PR2 (unknown origin) by SPR assay | 34688013 |
| Sphingosine 1-phosphate receptor 2 | Kd | = | 490.0 | nM | 6.31 | Binding affinity to S1PR2 (unknown origin) by SPR assay | 34688013 |
| HCT-116 | EC50 | = | 8210.0 | nM | 5.09 | Reversal of 5-FU resistance against 5-FU resistant DPD expressed human HCT-116 c... | 34688013 |
| SW620/5-FU | EC50 | = | 9150.0 | nM | 5.04 | Reversal of 5-FU resistance against human SW620/5-FU cells assessed as reduction... | 34688013 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34688013 | 10.1016/j.ejmech.2021.113923 | ADMET | 18 |
| 34688013 | 10.1016/j.ejmech.2021.113923 | SW620/5-FU | 11 |
| 34688013 | 10.1016/j.ejmech.2021.113923 | Unchecked | 10 |
| 34688013 | 10.1016/j.ejmech.2021.113923 | Sphingosine 1-phosphate receptor 2 | 3 |
| 34688013 | 10.1016/j.ejmech.2021.113923 | HCT-116 | 2 |
| 34688013 | 10.1016/j.ejmech.2021.113923 | NCM460 | 2 |
| 36269639 | 10.1021/acs.jmedchem.2c00958 | Sphingosine 1-phosphate receptor 2 | 1 |
| 34688013 | 10.1016/j.ejmech.2021.113923 | ATP-dependent translocase ABCB1 | 1 |
| 34688013 | 10.1016/j.ejmech.2021.113923 | Sphingosine 1-phosphate receptor 1 | 1 |
| 34688013 | 10.1016/j.ejmech.2021.113923 | Sphingosine 1-phosphate receptor 3 | 1 |
| 34688013 | 10.1016/j.ejmech.2021.113923 | Sphingosine 1-phosphate receptor 4 | 1 |
| 34688013 | 10.1016/j.ejmech.2021.113923 | Sphingosine 1-phosphate receptor 5 | 1 |
Data from ChEMBL 36 via Core Engine