Compound Detail
CHEMBL141005
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NC(N)=NCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](N)CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL141005 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | FLHCHHMYNKVLLP-XUXIUFHCSA-N |
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
674.7
MW (Da)
-6.86
ALogP
11
HBA
13
HBD
412.2
PSA (Ų)
0.03
QED
3
Ro5 Violations
23
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Integrin alpha-V/beta-3 CHEMBL1907598 | IC50 | 7.16 | 7.16 | 70.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Integrin alpha-V/beta-3 | IC50 | = | 70.0 | nM | 7.16 | Inhibition of alphaV-beta3 interaction with vitronectin | 8893849 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8893849 | 10.1021/jm960276a | Integrin alpha-V/beta-3 | 1 |
| 8893849 | 10.1021/jm960276a | Integrin alpha-IIb/beta-3 | 1 |
| 28351594 | 10.1016/j.bmcl.2017.03.035 | Integrin alpha-V/beta-3 | 1 |
| 28351594 | 10.1016/j.bmcl.2017.03.035 | Integrin alpha-V/beta-3/alpha-V/beta-5 | 1 |
| 28351594 | 10.1016/j.bmcl.2017.03.035 | Integrin alpha-V/beta-5 | 1 |
Data from ChEMBL 36 via Core Engine