Compound Detail
CHEMBL4212386
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CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c(OCC)c2)o1)[C@@H](CC)N(O)C=O
Basic Information
| ChEMBL ID | CHEMBL4212386 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SFAJGGFDBDWTMC-BAGYTPMASA-N |
2
Targets
3
Activities
1
Assay Types
3
PK Parameters
5
Publications
0
Known Names
Molecular Properties
632.7
MW (Da)
2.63
ALogP
9
HBA
6
HBD
224.8
PSA (Ų)
0.04
QED
2
Ro5 Violations
20
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 10.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tolloid-like protein 1 CHEMBL4295664 | Ki | 10.51 | 10.51 | 0.0 | 1 |
| Tolloid-like protein 2 CHEMBL4295995 | Ki | 10.41 | 10.41 | 0.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| MRT | 2.0 | hr | Rattus norvegicus |
| MRT | 2.0 | hr | Canis lupus familiaris |
| T1/2 | 0.3 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tolloid-like protein 1 | Ki | = | 0.031 | nM | 10.51 | Binding affinity to TLL1 (unknown origin) using ((5-FAM)-ELIDQYDVQRDDSSDGSLED-K(... | 30034610 |
| Tolloid-like protein 2 | Ki | = | 0.039 | nM | 10.41 | Binding affinity to TLL2 (unknown origin) using ((5-FAM)-ELIDQYDVQRDDSSDGSLED-K(... | 30034610 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30034610 | 10.1021/acsmedchemlett.8b00173 | Bone morphogenetic protein 1 | 5 |
| 30034610 | 10.1021/acsmedchemlett.8b00173 | Rattus norvegicus | 2 |
| 30034610 | 10.1021/acsmedchemlett.8b00173 | Canis familiaris | 2 |
| 30034610 | 10.1021/acsmedchemlett.8b00173 | Tolloid-like protein 1 | 1 |
| 30034610 | 10.1021/acsmedchemlett.8b00173 | Tolloid-like protein 2 | 1 |
Data from ChEMBL 36 via Core Engine