Compound Detail
CHEMBL4207308
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CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccccc2)o1)[C@@H](CC)N(O)C=O
Basic Information
| ChEMBL ID | CHEMBL4207308 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PEIHYHWPPPLALT-RTBURBONSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
429.5
MW (Da)
3.57
ALogP
5
HBA
3
HBD
111.9
PSA (Ų)
0.15
QED
0
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bone morphogenetic protein 1 CHEMBL3898 | IC50 | 7.5 | 7.5 | 32.0 | 1 |
| Tolloid-like protein 1 CHEMBL4295664 | IC50 | 7.0 | 7.0 | 100.0 | 1 |
| Tolloid-like protein 2 CHEMBL4295995 | IC50 | 6.8 | 6.8 | 160.0 | 1 |
| Macrophage metalloelastase CHEMBL4393 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bone morphogenetic protein 1 | IC50 | = | 32.0 | nM | 7.5 | Inhibition of recombinant human N-terminal 6His/flag-tagged BMP1 (121 to 721 res... | 30034610 |
| Tolloid-like protein 1 | IC50 | = | 100.0 | nM | 7.0 | Inhibition of recombinant human full length TLL1 using ((5-FAM)-ELIDQYDVQRDDSSDG... | 30034610 |
| Tolloid-like protein 2 | IC50 | = | 160.0 | nM | 6.8 | Inhibition of recombinant human N-terminal 6His-tagged TLL2 (26 to 1015 residues... | 30034610 |
| Macrophage metalloelastase | IC50 | = | 10000.0 | nM | 5.0 | Inhibition of MMP12 (unknown origin) | 30034610 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30034610 | 10.1021/acsmedchemlett.8b00173 | Unchecked | 15 |
| 30034610 | 10.1021/acsmedchemlett.8b00173 | Bone morphogenetic protein 1 | 1 |
| 30034610 | 10.1021/acsmedchemlett.8b00173 | Macrophage metalloelastase | 1 |
| 30034610 | 10.1021/acsmedchemlett.8b00173 | Rattus norvegicus | 1 |
| 30034610 | 10.1021/acsmedchemlett.8b00173 | Tolloid-like protein 1 | 1 |
| 30034610 | 10.1021/acsmedchemlett.8b00173 | Tolloid-like protein 2 | 1 |
| 30034610 | 10.1021/acsmedchemlett.8b00173 | Cytochrome P450 3A4 | 1 |
Data from ChEMBL 36 via Core Engine