Compound Detail
CHEMBL2374458
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COc1ccccc1Cc1nc2ccc(-c3nn([C@H]4CC[C@H](C5CCN(C)CC5)CC4)c4ncnc(N)c34)cc2[nH]1
Basic Information
| ChEMBL ID | CHEMBL2374458 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OBDZFXLPCBGQSA-LSNLESRRSA-N |
3
Targets
3
Activities
1
Assay Types
1
PK Parameters
4
Publications
0
Known Names
Molecular Properties
550.7
MW (Da)
5.62
ALogP
8
HBA
2
HBD
110.8
PSA (Ų)
0.28
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.27
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Receptor tyrosine-protein kinase erbB-2 CHEMBL1824 | IC50 | 7.27 | 7.27 | 54.0 | 1 |
| Epidermal growth factor receptor CHEMBL203 | IC50 | 7.24 | 7.24 | 58.0 | 1 |
| Insulin-like growth factor 1 receptor CHEMBL1957 | IC50 | 7.09 | 7.09 | 81.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| F | 12.0 | % | 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 | = | 54.0 | nM | 7.27 | Inhibition of erbB2 | 20166671 |
| Epidermal growth factor receptor | IC50 | = | 58.0 | nM | 7.24 | Inhibition of EGFR | 20166671 |
| Insulin-like growth factor 1 receptor | IC50 | = | 81.0 | nM | 7.09 | Inhibition of IGF1R | 20166671 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20166671 | 10.1021/jm901132v | Mus musculus | 1 |
| 20166671 | 10.1021/jm901132v | Receptor tyrosine-protein kinase erbB-2 | 1 |
| 20166671 | 10.1021/jm901132v | Epidermal growth factor receptor | 1 |
| 20166671 | 10.1021/jm901132v | Insulin-like growth factor 1 receptor | 1 |
Data from ChEMBL 36 via Core Engine