Compound Detail
CHEMBL255418
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C#CCN1C[C@H](C(=O)NO)[C@H](NC(=O)c2ccc(Cc3c(C)[nH]c4ccccc34)cc2)C1
Basic Information
| ChEMBL ID | CHEMBL255418 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UCBHULDBBSNWOP-JTHBVZDNSA-N |
6
Targets
6
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
430.5
MW (Da)
2.24
ALogP
4
HBA
4
HBD
97.5
PSA (Ų)
0.27
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.16
IC50 2 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Disintegrin and metalloproteinase domain-containing protein 17 CHEMBL3332 | IC50 | 9.0 | 9.0 | 1.0 | 1 |
| Macrophage metalloelastase CHEMBL4393 | Ki | 7.16 | 7.16 | 70.0 | 1 |
| Blood CHEMBL613416 | IC50 | 7.12 | 7.12 | 76.0 | 1 |
| Matrilysin CHEMBL4073 | Ki | 6.51 | 6.51 | 311.0 | 1 |
| Stromelysin-1 CHEMBL283 | Ki | 6.07 | 6.07 | 852.0 | 1 |
| 72 kDa type IV collagenase CHEMBL333 | Ki | 5.53 | 5.53 | 2933.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Disintegrin and metalloproteinase domain-containing protein 17 | IC50 | = | 1.0 | nM | 9.0 | Inhibition of pig TACE | 18282708 |
| Macrophage metalloelastase | Ki | = | 70.0 | nM | 7.16 | Inhibition of MMP12 | 18282708 |
| Blood | IC50 | = | 76.0 | nM | 7.12 | Inhibition of LPS-induced TNFalpha release in human whole blood | 18282708 |
| Matrilysin | Ki | = | 311.0 | nM | 6.51 | Inhibition of MMP7 | 18282708 |
| Stromelysin-1 | Ki | = | 852.0 | nM | 6.07 | Inhibition of MMP3 | 18282708 |
| 72 kDa type IV collagenase | Ki | = | 2933.0 | nM | 5.53 | Inhibition of MMP2 | 18282708 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18282708 | 10.1016/j.bmcl.2008.01.120 | Disintegrin and metalloproteinase domain-containing protein 17 | 1 |
| 18282708 | 10.1016/j.bmcl.2008.01.120 | Blood | 1 |
| 18282708 | 10.1016/j.bmcl.2008.01.120 | 72 kDa type IV collagenase | 1 |
| 18282708 | 10.1016/j.bmcl.2008.01.120 | Stromelysin-1 | 1 |
| 18282708 | 10.1016/j.bmcl.2008.01.120 | Matrilysin | 1 |
| 18282708 | 10.1016/j.bmcl.2008.01.120 | Macrophage metalloelastase | 1 |
Data from ChEMBL 36 via Core Engine