Compound Detail
CHEMBL4871603
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Basic Information
| ChEMBL ID | CHEMBL4871603 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CXZBNIOTQJQAPQ-UHFFFAOYSA-N |
4
Targets
4
Activities
2
Assay Types
13
PK Parameters
7
Publications
0
Known Names
Molecular Properties
352.0
MW (Da)
4.73
ALogP
3
HBA
2
HBD
66.9
PSA (Ų)
0.77
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 6.75
Kd 1 meas. best 7.88
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 2 CHEMBL2955 | Kd | 7.88 | 7.88 | 13.2 | 1 |
| HCT-116 CHEMBL394 | EC50 | 6.75 | 6.75 | 180.0 | 1 |
| Unchecked CHEMBL612545 | EC50 | 6.68 | 6.68 | 210.0 | 1 |
| NCM460 CHEMBL4483264 | EC50 | 5.03 | 5.03 | 9440.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1894.6 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 3838.2 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 1947.7 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 3956.8 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 8.5 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 4.167 | mL.min-1.kg-1 | Rattus norvegicus |
| Ka | 5.28 | 10^6/M/s | Homo sapiens |
| MRT | 6.7 | hr | Rattus norvegicus |
| MRT | 7.0 | hr | Rattus norvegicus |
| T1/2 | 4.4 | hr | Rattus norvegicus |
| T1/2 | 4.7 | hr | Rattus norvegicus |
| Vd | 3.3 | L.kg-1 | Rattus norvegicus |
| Vd | 1.7 | 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 | = | 13.2 | nM | 7.88 | Binding affinity to S1PR2 (unknown origin) assessed as dissociation constant by ... | 36269639 |
| HCT-116 | EC50 | = | 180.0 | nM | 6.75 | Reversal of 5-FU resistance against human HCT-116 cells overexpressing DPD asses... | 34411894 |
| Unchecked | EC50 | = | 210.0 | nM | 6.68 | Reversal of 5-FU resistance against human SW620/5-FU cells assessed as inhibitio... | 34411894 |
| NCM460 | EC50 | = | 9440.0 | nM | 5.03 | Cytotoxicity against human NCM460 cells assessed as cell viability measured afte... | 34411894 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34411894 | 10.1016/j.ejmech.2021.113775 | ADMET | 21 |
| 34411894 | 10.1016/j.ejmech.2021.113775 | Sphingosine 1-phosphate receptor 2 | 10 |
| 34411894 | 10.1016/j.ejmech.2021.113775 | Unchecked | 9 |
| 34411894 | 10.1016/j.ejmech.2021.113775 | SW620/5-FU | 1 |
| 34411894 | 10.1016/j.ejmech.2021.113775 | HCT-116 | 1 |
| 34411894 | 10.1016/j.ejmech.2021.113775 | NCM460 | 1 |
| 36269639 | 10.1021/acs.jmedchem.2c00958 | Sphingosine 1-phosphate receptor 2 | 1 |
Data from ChEMBL 36 via Core Engine