Compound Detail
CHEMBL588564
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Basic Information
| ChEMBL ID | CHEMBL588564 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MWNNIGRGNSXNEA-UHFFFAOYSA-N |
6
Targets
7
Activities
1
Assay Types
12
PK Parameters
13
Publications
0
Known Names
Molecular Properties
407.7
MW (Da)
5.51
ALogP
2
HBA
2
HBD
57.8
PSA (Ų)
0.55
QED
1
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 7.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| SW948 CHEMBL1075598 | IC50 | 7.16 | 7.16 | 70.0 | 1 |
| HT-29 CHEMBL384 | IC50 | 6.92 | 6.92 | 120.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.72 | 6.61 | 190.0 | 2 |
| HCT-116 CHEMBL394 | IC50 | 6.55 | 6.55 | 280.0 | 1 |
| SW480 CHEMBL612544 | IC50 | 6.48 | 6.48 | 330.0 | 1 |
| DLD-1 CHEMBL614285 | IC50 | 6.44 | 6.44 | 360.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 16300.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 16900.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 16800.0 | ng.hr.mL-1 | Mus musculus |
| Cmax | 1790.0 | nM | Mus musculus |
| Cmax | 1840.0 | nM | Mus musculus |
| MRT | 15.8 | hr | Mus musculus |
| T1/2 | 10.8 | hr | Mus musculus |
| T1/2 | 2.0 | hr | Mus musculus |
| T1/2 | 9.2 | hr | Mus musculus |
| Tmax | 5.85 | hr | Mus musculus |
| Tmax | 4.5 | hr | Mus musculus |
| Vd | 0.8 | L.kg-1 | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| SW948 | IC50 | = | 70.0 | nM | 7.16 | Antiproliferative activity against human SW948 cells after 72 hrs by colorimetri... | 30274939 |
| HT-29 | IC50 | = | 120.0 | nM | 6.92 | Antiproliferative activity against human HT-29 cells after 72 hrs by colorimetri... | 30274939 |
| Unchecked | IC50 | = | 190.0 | nM | 6.72 | Inhibition of Wnt3A-stimulated Wnt/beta-catenin pathway in HEK293 cells transfec... | 30274939 |
| HCT-116 | IC50 | = | 280.0 | nM | 6.55 | Antiproliferative activity against human HCT116 cells after 72 hrs by colorimetr... | 30274939 |
| Unchecked | IC50 | = | 320.0 | nM | 6.5 | Antiproliferative activity against human CRC240 cells after 72 hrs by colorimetr... | 30274939 |
| SW480 | IC50 | = | 330.0 | nM | 6.48 | Antiproliferative activity against human SW480 cells after 72 hrs by colorimetri... | 30274939 |
| DLD-1 | IC50 | = | 360.0 | nM | 6.44 | Antiproliferative activity against human DLD1 cells after 72 hrs by colorimetric... | 30274939 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30274939 | 10.1016/j.bmc.2018.09.016 | Mus musculus | 23 |
| 30274939 | 10.1016/j.bmc.2018.09.016 | Unchecked | 18 |
| 20485427 | 10.1038/nature09107 | Plasmodium falciparum | 4 |
| 30274939 | 10.1016/j.bmc.2018.09.016 | CCD-841CoN | 2 |
| 20485427 | 10.1038/nature09107 | Unchecked | 1 |
| 20485427 | 10.1038/nature09107 | HepG2 | 1 |
| 30274939 | 10.1016/j.bmc.2018.09.016 | AMP-activated protein kinase, AMPK | 1 |
| 30274939 | 10.1016/j.bmc.2018.09.016 | SW948 | 1 |
| 30274939 | 10.1016/j.bmc.2018.09.016 | HT-29 | 1 |
| 30274939 | 10.1016/j.bmc.2018.09.016 | HCT-116 | 1 |
| 30274939 | 10.1016/j.bmc.2018.09.016 | SW480 | 1 |
| 30274939 | 10.1016/j.bmc.2018.09.016 | DLD-1 | 1 |
| 30274939 | 10.1016/j.bmc.2018.09.016 | Frizzled-1 | 1 |
Data from ChEMBL 36 via Core Engine