Compound Detail
CHEMBL584116
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CN1C[C@@H](OC(=O)N2CCCCC2)C[C@H](C(=O)NO)[C@H]1C(=O)N1CCN(c2ccccc2)CC1
Basic Information
| ChEMBL ID | CHEMBL584116 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PDNKMRBXZXHUFT-ACRUOGEOSA-N |
5
Targets
5
Activities
1
Assay Types
1
PK Parameters
8
Publications
0
Known Names
Molecular Properties
473.6
MW (Da)
1.15
ALogP
7
HBA
2
HBD
105.7
PSA (Ų)
0.50
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.14
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Receptor tyrosine-protein kinase erbB-2 CHEMBL1824 | IC50 | 8.14 | 8.14 | 7.3 | 1 |
| Disintegrin and metalloproteinase domain-containing protein 10 CHEMBL5028 | IC50 | 8.02 | 8.02 | 9.6 | 1 |
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 6.46 | 6.46 | 344.0 | 1 |
| Stromelysin-1 CHEMBL283 | IC50 | 5.3 | 5.3 | 5000.0 | 1 |
| Matrix metalloproteinase-9 CHEMBL321 | IC50 | 5.3 | 5.3 | 5000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 9.667 | mL.min-1.kg-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Receptor tyrosine-protein kinase erbB-2 | IC50 | = | 7.3 | nM | 8.14 | Inhibition of HER-2 | 19635666 |
| Disintegrin and metalloproteinase domain-containing protein 10 | IC50 | = | 9.6 | nM | 8.02 | Inhibition of ADAM-10 | 19635666 |
| 72 kDa type IV collagenase | IC50 | = | 344.0 | nM | 6.46 | Inhibition of MMP-2 | 19635666 |
| Stromelysin-1 | IC50 | = | 5000.0 | nM | 5.3 | Inhibition of MMP-3 | 19635666 |
| Matrix metalloproteinase-9 | IC50 | = | 5000.0 | nM | 5.3 | Inhibition of MMP-9 | 19635666 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19635666 | 10.1016/j.bmcl.2009.07.052 | Receptor tyrosine-protein kinase erbB-2 | 1 |
| 19635666 | 10.1016/j.bmcl.2009.07.052 | Disintegrin and metalloproteinase domain-containing protein 10 | 1 |
| 19635666 | 10.1016/j.bmcl.2009.07.052 | 72 kDa type IV collagenase | 1 |
| 19635666 | 10.1016/j.bmcl.2009.07.052 | Interstitial collagenase | 1 |
| 19635666 | 10.1016/j.bmcl.2009.07.052 | Stromelysin-1 | 1 |
| 19635666 | 10.1016/j.bmcl.2009.07.052 | Matrix metalloproteinase-9 | 1 |
| 19635666 | 10.1016/j.bmcl.2009.07.052 | Caco-2 | 1 |
| 19635666 | 10.1016/j.bmcl.2009.07.052 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine