Compound Detail
CHEMBL3735992
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C[C@H](CCC(=O)N[C@H](CC(=O)O)Cc1c[nH]c2ccccc12)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Basic Information
| ChEMBL ID | CHEMBL3735992 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DYQSTAGJKVMDAE-LWIYDJPKSA-N |
12
Targets
13
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
574.8
MW (Da)
7.03
ALogP
3
HBA
4
HBD
102.4
PSA (Ų)
0.24
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 12 meas. best 5.75
Ki 1 meas. best 5.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Ephrin type-A receptor 2 CHEMBL4105859 | Ki | 5.85 | 5.85 | 1400.0 | 1 |
| Ephrin type-A receptor 8 CHEMBL4739670 | IC50 | 5.75 | 5.75 | 1800.0 | 1 |
| Ephrin type-A receptor 1 CHEMBL5810 | IC50 | 5.66 | 5.66 | 2200.0 | 1 |
| Ephrin type-A receptor 4 CHEMBL1293259 | IC50 | 5.55 | 5.55 | 2800.0 | 1 |
| Ephrin type-A receptor 6 CHEMBL4739690 | IC50 | 5.54 | 5.54 | 2900.0 | 1 |
| Ephrin type-A receptor 5 CHEMBL4739679 | IC50 | 5.52 | 5.52 | 3000.0 | 1 |
| Ephrin type-A receptor 3 CHEMBL2034794 | IC50 | 5.39 | 5.39 | 4100.0 | 1 |
| Ephrin type-A receptor 2 CHEMBL2068 | IC50 | 5.37 | 5.37 | 4265.8 | 1 |
| Ephrin type-A receptor 7 CHEMBL4739689 | IC50 | 5.35 | 5.35 | 4500.0 | 1 |
| Ephrin type-A receptor 2 CHEMBL4105859 | IC50 | 5.27 | 5.27 | 5400.0 | 1 |
| Ephrin type-B receptor 1 CHEMBL4739675 | IC50 | 5.11 | 5.11 | 7700.0 | 1 |
| Ephrin type-B receptor 3 CHEMBL4739678 | IC50 | 5.01 | 5.01 | 9800.0 | 1 |
| Ephrin type-B receptor 2 CHEMBL5961 | IC50 | 4.8 | 4.8 | 16000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 39024966 | 10.1016/j.ejmech.2024.116681 | Ephrin type-A receptor 2 | 3 |
| 26363867 | 10.1016/j.ejmech.2015.08.048 | Ephrin type-A receptor 2 | 1 |
| 39024966 | 10.1016/j.ejmech.2024.116681 | Ephrin type-A receptor 1 | 1 |
| 39024966 | 10.1016/j.ejmech.2024.116681 | Ephrin type-A receptor 3 | 1 |
| 39024966 | 10.1016/j.ejmech.2024.116681 | Ephrin type-A receptor 4 | 1 |
| 39024966 | 10.1016/j.ejmech.2024.116681 | Ephrin type-A receptor 5 | 1 |
| 39024966 | 10.1016/j.ejmech.2024.116681 | Ephrin type-A receptor 6 | 1 |
| 39024966 | 10.1016/j.ejmech.2024.116681 | Ephrin type-A receptor 7 | 1 |
| 39024966 | 10.1016/j.ejmech.2024.116681 | Ephrin type-A receptor 8 | 1 |
| 39024966 | 10.1016/j.ejmech.2024.116681 | Ephrin type-B receptor 1 | 1 |
| 39024966 | 10.1016/j.ejmech.2024.116681 | Ephrin type-B receptor 2 | 1 |
| 39024966 | 10.1016/j.ejmech.2024.116681 | Ephrin type-B receptor 3 | 1 |
Data from ChEMBL 36 via Core Engine