Compound Detail
CHEMBL5220367
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N=C(N)NCCC[C@@H]1NC(=O)CC[C@@H](C(N)=O)NC(=O)[C@H](C2CCCCC2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
Basic Information
| ChEMBL ID | CHEMBL5220367 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JWLUUUDPTVFYQJ-ULMVMLMRSA-N |
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
595.7
MW (Da)
-3.36
ALogP
8
HBA
10
HBD
287.8
PSA (Ų)
0.08
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Integrin alpha-V/beta-6 CHEMBL2111416 | IC50 | 5.89 | 5.89 | 1300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Integrin alpha-V/beta-6 | IC50 | = | 1300.0 | nM | 5.89 | Inhibition of human recombinant integrin alphavbeta6 incubated for 1 hr by ELISA... | 33961417 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33961417 | 10.1021/acs.jmedchem.1c00533 | Human alphaherpesvirus 1 | 5 |
| 33961417 | 10.1021/acs.jmedchem.1c00533 | Unchecked | 3 |
| 33961417 | 10.1021/acs.jmedchem.1c00533 | Integrin alpha-V/beta-6 | 1 |
| 33961417 | 10.1021/acs.jmedchem.1c00533 | Integrin alpha-V/beta-3 | 1 |
| 33961417 | 10.1021/acs.jmedchem.1c00533 | Integrin alpha-5/beta-1 | 1 |
Data from ChEMBL 36 via Core Engine