Compound Detail
CHEMBL3298392
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N=C(N)NCCC[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL3298392 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | JBDDWLROQZRLAO-KKUMJFAQSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
493.5
MW (Da)
-2.54
ALogP
7
HBA
9
HBD
249.8
PSA (Ų)
0.07
QED
1
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 4.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Integrin alpha-V/beta-3 CHEMBL1907598 | IC50 | 4.68 | 4.68 | 21000.0 | 1 |
| Integrin alpha-5/beta-1 CHEMBL2095226 | IC50 | 4.18 | 4.18 | 66000.0 | 1 |
| Integrin alpha-V/beta-5 CHEMBL2096675 | IC50 | 4.1 | 4.1 | 80000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Integrin alpha-V/beta-3 | IC50 | = | 21000.0 | nM | 4.68 | Inhibition of vitronectin binding to human alphaVbeta3 integrin after 2 hrs by E... | 24949551 |
| Integrin alpha-5/beta-1 | IC50 | = | 66000.0 | nM | 4.18 | Inhibition of fibronectin binding to human alpha5beta1 integrin after 1 hr by EL... | 24949551 |
| Integrin alpha-V/beta-5 | IC50 | = | 80000.0 | nM | 4.1 | Inhibition of vitronectin binding to human alphaVbeta5 integrin after 1 hr by EL... | 24949551 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24949551 | 10.1021/jm5004478 | Integrin alpha-V/beta-3 | 1 |
| 24949551 | 10.1021/jm5004478 | Integrin alpha-V/beta-5 | 1 |
| 24949551 | 10.1021/jm5004478 | Integrin alpha-5/beta-1 | 1 |
| 24949551 | 10.1021/jm5004478 | Integrin alpha-IIb/beta-3 | 1 |
| 24949551 | 10.1021/jm5004478 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine