Compound Detail
CHEMBL5570209
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Basic Information
| ChEMBL ID | CHEMBL5570209 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZACMILMSJGPVPZ-DNTJNYDQSA-N |
7
Targets
7
Activities
1
Assay Types
11
PK Parameters
12
Publications
0
Known Names
Molecular Properties
302.3
MW (Da)
1.90
ALogP
5
HBA
1
HBD
71.2
PSA (Ų)
0.58
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| BT-474 CHEMBL614529 | IC50 | 9.0 | 9.0 | 1.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 8.48 | 8.48 | 3.3 | 1 |
| PANC-1 CHEMBL614139 | IC50 | 8.1 | 8.1 | 8.0 | 1 |
| LNCaP CHEMBL612518 | IC50 | 7.96 | 7.96 | 11.0 | 1 |
| MDA-MB-468 CHEMBL614335 | IC50 | 7.5 | 7.5 | 32.0 | 1 |
| Cytochrome c oxidase subunit 2 CHEMBL6174 | IC50 | 5.62 | 5.62 | 2400.0 | 1 |
| Cytochrome c oxidase subunit 1 CHEMBL6173 | IC50 | 5.54 | 5.54 | 2900.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 87.6 | ng.hr.mL-1 | Mus musculus |
| AUC | 477.0 | ng.hr.mL-1 | Mus musculus |
| CL | 176000.0 | mL.min-1.g-1 | Mus musculus |
| Cmax | 0.552 | ug.mL-1 | Mus musculus |
| Cmax | 0.089 | ug.mL-1 | Mus musculus |
| F | 54.4 | % | Mus musculus |
| T1/2 | 3.25 | hr | Mus musculus |
| T1/2 | 9.09 | hr | Mus musculus |
| T1/2 | 0.06183 | hr | Homo sapiens |
| Tmax | 0.033 | hr | Mus musculus |
| Tmax | 0.25 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| BT-474 | IC50 | = | 1.0 | nM | 9.0 | Cytotoxicity against human BT-474 cells assessed as inhibition of cell growth in... | 38551814 |
| MCF7 | IC50 | = | 3.3 | nM | 8.48 | Cytotoxicity against human MCF7 cells assessed as inhibition of cell growth incu... | 38551814 |
| PANC-1 | IC50 | = | 8.0 | nM | 8.1 | Cytotoxicity against human PANC-1 cells assessed as inhibition of cell growth in... | 38551814 |
| LNCaP | IC50 | = | 11.0 | nM | 7.96 | Cytotoxicity against human LNCaP cells assessed as inhibition of cell growth inc... | 38551814 |
| MDA-MB-468 | IC50 | = | 32.0 | nM | 7.5 | Cytotoxicity against human MDA-MB-468 cells assessed as inhibition of cell growt... | 38551814 |
| Cytochrome c oxidase subunit 2 | IC50 | = | 2400.0 | nM | 5.62 | Inhibition of COX2 (unknown origin) | 38551814 |
| Cytochrome c oxidase subunit 1 | IC50 | = | 2900.0 | nM | 5.54 | Inhibition of COX1 (unknown origin) | 38551814 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38551814 | 10.1021/acs.jmedchem.3c01596 | ADMET | 18 |
| 38551814 | 10.1021/acs.jmedchem.3c01596 | LNCaP | 8 |
| 38551814 | 10.1021/acs.jmedchem.3c01596 | Unchecked | 7 |
| 38551814 | 10.1021/acs.jmedchem.3c01596 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 2 |
| 38551814 | 10.1021/acs.jmedchem.3c01596 | MCF7 | 1 |
| 38551814 | 10.1021/acs.jmedchem.3c01596 | PANC-1 | 1 |
| 38551814 | 10.1021/acs.jmedchem.3c01596 | HPAC | 1 |
| 38551814 | 10.1021/acs.jmedchem.3c01596 | MDA-MB-468 | 1 |
| 38551814 | 10.1021/acs.jmedchem.3c01596 | BT-474 | 1 |
| 38551814 | 10.1021/acs.jmedchem.3c01596 | Hepatocyte | 1 |
| 38551814 | 10.1021/acs.jmedchem.3c01596 | Cytochrome c oxidase subunit 1 | 1 |
| 38551814 | 10.1021/acs.jmedchem.3c01596 | Cytochrome c oxidase subunit 2 | 1 |
Data from ChEMBL 36 via Core Engine