Compound Detail
CHEMBL2374457
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COCCCN1CCC([C@H]2CC[C@H](n3nc(-c4ccc5nc(Cc6ccccc6Cl)[nH]c5c4)c4c(N)ncnc43)CC2)CC1
Basic Information
| ChEMBL ID | CHEMBL2374457 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZRTDGPKHIJCQNA-PGWJBFNOSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
613.2
MW (Da)
6.68
ALogP
8
HBA
2
HBD
110.8
PSA (Ų)
0.18
QED
2
Ro5 Violations
9
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 |
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 | 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