Compound Detail
CHEMBL583403
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CCC1=C2C(Nc3ccc4c(cnn4Cc4cccc(F)c4)c3)=NC=NC2N=C1NC(=O)OC[C@@H]1COCCN1
Basic Information
| ChEMBL ID | CHEMBL583403 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IWUDGWPMXMXFFH-LWAJAQLZSA-N |
6
Targets
6
Activities
1
Assay Types
2
PK Parameters
8
Publications
0
Known Names
Molecular Properties
544.6
MW (Da)
3.24
ALogP
10
HBA
3
HBD
126.5
PSA (Ų)
0.44
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Receptor tyrosine-protein kinase erbB-2 CHEMBL1824 | IC50 | 7.66 | 7.66 | 22.0 | 1 |
| Epidermal growth factor receptor CHEMBL203 | IC50 | 7.64 | 7.64 | 23.0 | 1 |
| BT-474 CHEMBL614529 | IC50 | 6.72 | 6.72 | 190.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 6.64 | 6.64 | 230.0 | 1 |
| NCI-N87 CHEMBL614197 | IC50 | 6.47 | 6.47 | 340.0 | 1 |
| A2780 CHEMBL614004 | IC50 | 5.09 | 5.09 | 8070.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 8849.59 | ng.hr.mL-1 | Mus musculus |
| Cmax | 5100.0 | nM | 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 | = | 22.0 | nM | 7.66 | Inhibition of human recombinant HER2 expressed in Sf9 cells by liquid scintillat... | 19821562 |
| Epidermal growth factor receptor | IC50 | = | 23.0 | nM | 7.64 | Inhibition of human recombinant HER1 expressed in Sf9 cells by liquid scintillat... | 19821562 |
| BT-474 | IC50 | = | 190.0 | nM | 6.72 | Antiproliferative activity against human BT474 cells after 72 hrs by MTT assay | 19821562 |
| NON-PROTEIN TARGET | IC50 | = | 230.0 | nM | 6.64 | Antiproliferative activity against mouse SAL2 cells after 72 hrs by MTT assay | 19821562 |
| NCI-N87 | IC50 | = | 340.0 | nM | 6.47 | Antiproliferative activity against human NCI-N87 cells after 72 hrs by MTT assay | 19821562 |
| A2780 | IC50 | = | 8070.0 | nM | 5.09 | Antiproliferative activity against human A2780 cells after 72 hrs by MTT assay | 19821562 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19821562 | 10.1021/jm9010065 | Mus musculus | 3 |
| 19821562 | 10.1021/jm9010065 | Receptor tyrosine-protein kinase erbB-2 | 1 |
| 19821562 | 10.1021/jm9010065 | Epidermal growth factor receptor | 1 |
| 19821562 | 10.1021/jm9010065 | BT-474 | 1 |
| 19821562 | 10.1021/jm9010065 | NON-PROTEIN TARGET | 1 |
| 19821562 | 10.1021/jm9010065 | NCI-N87 | 1 |
| 19821562 | 10.1021/jm9010065 | A2780 | 1 |
| 19821562 | 10.1021/jm9010065 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine