Compound Detail
CHEMBL4793731
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Basic Information
| ChEMBL ID | CHEMBL4793731 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IOOAKJXOWGDLDR-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
3
PK Parameters
12
Publications
0
Known Names
Molecular Properties
536.0
MW (Da)
5.76
ALogP
7
HBA
1
HBD
62.8
PSA (Ų)
0.26
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.08
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Receptor tyrosine-protein kinase erbB-2 CHEMBL1824 | IC50 | 8.08 | 8.08 | 8.3 | 1 |
| BT-474 CHEMBL614529 | IC50 | 7.08 | 7.08 | 83.0 | 1 |
| AU565 CHEMBL1075393 | IC50 | 7.0 | 7.0 | 99.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 6.13 | 6.13 | 737.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.71 | 5.71 | 1933.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 95.7 | mL.min-1.kg-1 | Mus musculus |
| CL | 24.2 | mL.min-1.g-1 | Mus musculus |
| T1/2 | 0.9567 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Receptor tyrosine-protein kinase erbB-2 | IC50 | = | 8.3 | nM | 8.08 | Inhibition of HER2 (unknown origin) in presence of substrate incubated for 30 mi... | 33314925 |
| BT-474 | IC50 | = | 83.0 | nM | 7.08 | Antiproliferative activity against human BT474 cells assessed as reduction in ce... | 33314925 |
| AU565 | IC50 | = | 99.0 | nM | 7.0 | Antiproliferative activity against human AU565 cells assessed as reduction in ce... | 33314925 |
| MDA-MB-231 | IC50 | = | 737.0 | nM | 6.13 | Antiproliferative activity against human MDA-MB-231 cells assessed as reduction ... | 33314925 |
| MCF7 | IC50 | = | 1933.0 | nM | 5.71 | Antiproliferative activity against human MCF7 cells assessed as reduction in cel... | 33314925 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33314925 | 10.1021/acs.jmedchem.0c01647 | BT-474 | 11 |
| 33314925 | 10.1021/acs.jmedchem.0c01647 | Unchecked | 11 |
| 33314925 | 10.1021/acs.jmedchem.0c01647 | Receptor tyrosine-protein kinase erbB-2 | 10 |
| 33314925 | 10.1021/acs.jmedchem.0c01647 | MCF7 | 6 |
| 33314925 | 10.1021/acs.jmedchem.0c01647 | ADMET | 5 |
| 33314925 | 10.1021/acs.jmedchem.0c01647 | MDA-MB-231 | 4 |
| 33314925 | 10.1021/acs.jmedchem.0c01647 | MDA-MB-468 | 3 |
| 33314925 | 10.1021/acs.jmedchem.0c01647 | Panel NCI-60 (60 carcinoma cell lines) | 2 |
| 33314925 | 10.1021/acs.jmedchem.0c01647 | T47D | 1 |
| 33314925 | 10.1021/acs.jmedchem.0c01647 | BT-549 | 1 |
| 33314925 | 10.1021/acs.jmedchem.0c01647 | Hs-578T | 1 |
| 33314925 | 10.1021/acs.jmedchem.0c01647 | AU565 | 1 |
Data from ChEMBL 36 via Core Engine