Compound Detail
CHEMBL2448561
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CCCC[C@@H](C)C[C@@H]1NC(=O)[C@H](Cc2cn(OC)c3ccccc23)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C[C@H](C)CCCC)NC(=O)[C@@H](CCC#N)OC(=O)[C@H](C)N(C)C1=O
Basic Information
| ChEMBL ID | CHEMBL2448561 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AUTCJYDBVLDXJU-DOXSKGAYSA-N |
2
Targets
7
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
977.3
MW (Da)
5.95
ALogP
11
HBA
3
HBD
212.5
PSA (Ų)
0.14
QED
3
Ro5 Violations
19
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 9.0
Target Activity Profile
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HMEC | IC50 | = | 1.0 | nM | 9.0 | The compound was tested for the ability to inhibit inducible cell adhesion molec... | 10937737 |
| HMEC | IC50 | = | 1.0 | nM | 9.0 | inhibition of TNF-alpha-induced VCAM-1 expression in the human microvascular end... | 15341969 |
| HUVEC | IC50 | = | 3.0 | nM | 8.52 | The compound was tested for the ability to inhibit inducible cell adhesion molec... | 10937737 |
| HMEC | IC50 | = | 24.0 | nM | 7.62 | The compound was tested for the ability to inhibit inducible cell adhesion molec... | 10937737 |
| HMEC | IC50 | = | 25.0 | nM | 7.6 | inhibition of TNF-alpha-induced ICAM-1 expression in the human microvascular end... | 15341969 |
| HUVEC | IC50 | = | 26.0 | nM | 7.58 | The compound was tested for the ability to inhibit inducible cell adhesion molec... | 10937737 |
| HUVEC | IC50 | = | 44.0 | nM | 7.36 | The compound was tested for the ability to inhibit inducible cell adhesion molec... | 10937737 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10937737 | 10.1016/s0960-894x(00)00336-x | HUVEC | 3 |
| 10937737 | 10.1016/s0960-894x(00)00336-x | HMEC | 2 |
| 15341969 | 10.1016/j.bmcl.2004.07.012 | HMEC | 2 |
Data from ChEMBL 36 via Core Engine