Compound Detail
CHEMBL4208619
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C[C@H](NC(=O)[C@@H]1CCCN1C)c1ccc(NC(=O)[C@H]2C[C@@H]2c2cccnc2)cc1
Basic Information
| ChEMBL ID | CHEMBL4208619 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AGYLNZJSYZFVFY-ZFCZOSEKSA-N |
3
Targets
5
Activities
1
Assay Types
1
PK Parameters
8
Publications
0
Known Names
Molecular Properties
392.5
MW (Da)
3.10
ALogP
4
HBA
2
HBD
74.3
PSA (Ų)
0.79
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A2780 CHEMBL614004 | IC50 | 9.0 | 9.0 | 1.0 | 2 |
| COR-L23 CHEMBL613854 | IC50 | 7.96 | 7.96 | 11.0 | 2 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 4.97 | 4.97 | 10700.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 65.4 | mL.min-1.g-1 | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A2780 | IC50 | = | 1.0 | nM | 9.0 | Antiproliferative activity against human A2780 cells after 4 days by CellTiter-G... | 29275937 |
| A2780 | IC50 | = | 1.0 | nM | 9.0 | Antiproliferative activity against human A2780 cells assessed as reduction in ce... | 37413882 |
| COR-L23 | IC50 | = | 11.0 | nM | 7.96 | Antiproliferative activity against human COR-L23 cells after 4 days by CellTiter... | 29275937 |
| COR-L23 | IC50 | = | 11.0 | nM | 7.96 | Antiproliferative activity against human COR-L23 cells assessed as reduction in ... | 37413882 |
| Cytochrome P450 3A4 | IC50 | = | 10700.0 | nM | 4.97 | Inhibition of CYP3A4 (unknown origin) | 37413882 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29275937 | 10.1016/j.bmcl.2017.12.037 | No relevant target | 2 |
| 29275937 | 10.1016/j.bmcl.2017.12.037 | ADMET | 1 |
| 29275937 | 10.1016/j.bmcl.2017.12.037 | A2780 | 1 |
| 29275937 | 10.1016/j.bmcl.2017.12.037 | COR-L23 | 1 |
| 29275937 | 10.1016/j.bmcl.2017.12.037 | Cytochrome P450 3A4 | 1 |
| 37413882 | 10.1016/j.ejmech.2023.115607 | A2780 | 1 |
| 37413882 | 10.1016/j.ejmech.2023.115607 | COR-L23 | 1 |
| 37413882 | 10.1016/j.ejmech.2023.115607 | Cytochrome P450 3A4 | 1 |
Data from ChEMBL 36 via Core Engine