Compound Detail
CHEMBL5434673
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Basic Information
| ChEMBL ID | CHEMBL5434673 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ILKWBAFOIJQVMU-GFCCVEGCSA-N |
5
Targets
6
Activities
1
Assay Types
14
PK Parameters
8
Publications
0
Known Names
Molecular Properties
458.6
MW (Da)
2.70
ALogP
10
HBA
1
HBD
102.2
PSA (Ų)
0.50
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase ATR CHEMBL5024 | IC50 | 8.82 | 8.82 | 1.5 | 1 |
| HT-29 CHEMBL384 | IC50 | 8.52 | 7.655 | 3.0 | 2 |
| Unchecked CHEMBL612545 | IC50 | 7.6 | 7.6 | 25.3 | 1 |
| Serine/threonine-protein kinase mTOR CHEMBL2842 | IC50 | 7.23 | 7.23 | 58.8 | 1 |
| LoVo CHEMBL614721 | IC50 | 7.14 | 7.14 | 73.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 4302.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 4425.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 954.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 962.0 | ng.hr.mL-1 | Mus musculus |
| CL | 17.35 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 2776.02 | nM | Mus musculus |
| Cmax | 2492.53 | nM | Mus musculus |
| F | 46.0 | % | Mus musculus |
| MRT | 6.2 | hr | Mus musculus |
| MRT | 0.97 | hr | Mus musculus |
| T1/2 | 5.06 | hr | Mus musculus |
| T1/2 | 1.56 | hr | Mus musculus |
| Tmax | 0.25 | 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 ATR | IC50 | = | 1.5 | nM | 8.82 | Inhibition of ATR (unknown origin) | 37130473 |
| HT-29 | IC50 | = | 3.0 | nM | 8.52 | Antiproliferative activity against human HT-29 cells in presence of AZD1390 incu... | 37130473 |
| Unchecked | IC50 | = | 25.3 | nM | 7.6 | Inhibition of DNA-PK (unknown origin) | 37130473 |
| Serine/threonine-protein kinase mTOR | IC50 | = | 58.8 | nM | 7.23 | Inhibition of mTOR (unknown origin) | 37130473 |
| LoVo | IC50 | = | 73.0 | nM | 7.14 | Antiproliferative activity against human LoVo cells incubated for 72 hrs by CCK-... | 37130473 |
| HT-29 | IC50 | = | 161.0 | nM | 6.79 | Antiproliferative activity against human HT-29 cells incubated for 72 hrs by CCK... | 37130473 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37130473 | 10.1016/j.ejmech.2023.115370 | ADMET | 22 |
| 37130473 | 10.1016/j.ejmech.2023.115370 | LoVo | 3 |
| 37130473 | 10.1016/j.ejmech.2023.115370 | Unchecked | 3 |
| 37130473 | 10.1016/j.ejmech.2023.115370 | HT-29 | 2 |
| 37130473 | 10.1016/j.ejmech.2023.115370 | Serine/threonine-protein kinase ATR | 1 |
| 37130473 | 10.1016/j.ejmech.2023.115370 | Cytochrome P450 1A2 | 1 |
| 37130473 | 10.1016/j.ejmech.2023.115370 | Cytochrome P450 3A4 | 1 |
| 37130473 | 10.1016/j.ejmech.2023.115370 | Serine/threonine-protein kinase mTOR | 1 |
Data from ChEMBL 36 via Core Engine