Compound Detail
CHEMBL5512468
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Basic Information
| ChEMBL ID | CHEMBL5512468 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SIJZFZFUKHLAEE-LLVKDONJSA-N |
4
Targets
6
Activities
1
Assay Types
17
PK Parameters
11
Publications
0
Known Names
Molecular Properties
412.4
MW (Da)
1.84
ALogP
9
HBA
3
HBD
120.5
PSA (Ų)
0.56
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 9.26
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase Chk1 CHEMBL4630 | IC50 | 9.26 | 9.26 | 0.6 | 1 |
| HT-29 CHEMBL384 | IC50 | 7.2 | 6.7767 | 63.5 | 3 |
| MV4-11 CHEMBL613835 | IC50 | 6.7 | 6.7 | 202.0 | 1 |
| OVCAR-3 CHEMBL614213 | IC50 | 6.22 | 6.22 | 605.5 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 327.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 40.7 | ng.hr.mL-1 | Mus musculus |
| AUC | 341.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 47.3 | ng.hr.mL-1 | Mus musculus |
| CL | 129.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 116.0 | mL.min-1.kg-1 | Homo sapiens |
| CL | 98.4 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 0.526 | ug.mL-1 | Mus musculus |
| Cmax | 0.0811 | ug.mL-1 | Mus musculus |
| F | 2.77 | % | Mus musculus |
| MRT | 3.91 | hr | Mus musculus |
| MRT | 1.65 | hr | Mus musculus |
| T1/2 | 0.18 | hr | Homo sapiens |
| T1/2 | 5.7 | hr | Mus musculus |
| T1/2 | 1.51 | hr | Mus musculus |
| Tmax | 0.08 | hr | Mus musculus |
| Tmax | 0.08 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase Chk1 | IC50 | = | 0.55 | nM | 9.26 | Inhibition of CHK1 (unknown origin) preincubated with compound for 10 mins follo... | 38547734 |
| HT-29 | IC50 | = | 63.53 | nM | 7.2 | Synergistic antiproliferative activity against human HT-29 cells assessed as inh... | 38547734 |
| HT-29 | IC50 | = | 63.53 | nM | 7.2 | Synergistic antiproliferative activity against human HT-29 cells assessed as inh... | 38547734 |
| MV4-11 | IC50 | = | 202.0 | nM | 6.7 | Antiproliferative activity against human MV4-11 cells assessed as inhibition of ... | 38547734 |
| OVCAR-3 | IC50 | = | 605.5 | nM | 6.22 | Antiproliferative activity against human OVCAR-3 cells assessed as inhibition of... | 38547734 |
| HT-29 | IC50 | = | 1166.5 | nM | 5.93 | Antiproliferative activity against human HT-29 cells assessed as inhibition of c... | 38547734 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38547734 | 10.1016/j.ejmech.2024.116351 | ADMET | 27 |
| 38547734 | 10.1016/j.ejmech.2024.116351 | HT-29 | 7 |
| 38547734 | 10.1016/j.ejmech.2024.116351 | Serine/threonine-protein kinase Chk1 | 5 |
| 38547734 | 10.1016/j.ejmech.2024.116351 | MV4-11 | 1 |
| 38547734 | 10.1016/j.ejmech.2024.116351 | A549 | 1 |
| 38547734 | 10.1016/j.ejmech.2024.116351 | OVCAR-3 | 1 |
| 38547734 | 10.1016/j.ejmech.2024.116351 | HL-60 | 1 |
| 38547734 | 10.1016/j.ejmech.2024.116351 | HCT-116 | 1 |
| 38547734 | 10.1016/j.ejmech.2024.116351 | A2780 | 1 |
| 38547734 | 10.1016/j.ejmech.2024.116351 | MDA-MB-468 | 1 |
| 38547734 | 10.1016/j.ejmech.2024.116351 | Serine/threonine-protein kinase Chk2 | 1 |
Data from ChEMBL 36 via Core Engine