Compound Detail
CHEMBL3643914
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Cc1cc(COc2ccc(S(=O)(=O)NC[C@@H](C(=O)NO)N3CCCCC3)cc2)c2ccccc2n1
Basic Information
| ChEMBL ID | CHEMBL3643914 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XYPVMSYCSIAWKF-DEOSSOPVSA-N |
4
Targets
6
Activities
1
Assay Types
1
PK Parameters
5
Publications
0
Known Names
Molecular Properties
498.6
MW (Da)
2.76
ALogP
7
HBA
3
HBD
120.9
PSA (Ų)
0.31
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.58
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Disintegrin and metalloproteinase domain-containing protein 33 CHEMBL6121 | IC50 | 7.58 | 7.265 | 26.0 | 2 |
| Disintegrin and metalloproteinase domain-containing protein 17 CHEMBL3706 | IC50 | 6.68 | 6.68 | 210.0 | 1 |
| Interstitial collagenase CHEMBL332 | IC50 | 5.7 | 5.61 | 1983.0 | 2 |
| Stromelysin-1 CHEMBL283 | IC50 | 5.35 | 5.35 | 4500.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 24.0 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Disintegrin and metalloproteinase domain-containing protein 33 | IC50 | = | 26.0 | nM | 7.58 | Enzymatic Assay: The products are solubilized in DMSO at a concentration of 10 m... | - |
| Disintegrin and metalloproteinase domain-containing protein 33 | IC50 | = | 112.0 | nM | 6.95 | Enzymatic Assay: The products are solubilized in DMSO at a concentration of 10 m... | - |
| Disintegrin and metalloproteinase domain-containing protein 17 | IC50 | = | 210.0 | nM | 6.68 | Inhibition of TACE in human PBMC assessed as reduction in LPS-induced TNFalpha p... | 28818461 |
| Interstitial collagenase | IC50 | = | 1983.0 | nM | 5.7 | Enzymatic Assay: The products are solubilized in DMSO at a concentration of 10 m... | - |
| Interstitial collagenase | IC50 | = | 3000.0 | nM | 5.52 | Enzymatic Assay: The products are solubilized in DMSO at a concentration of 10 m... | - |
| Stromelysin-1 | IC50 | = | 4500.0 | nM | 5.35 | Enzymatic Assay: The products are solubilized in DMSO at a concentration of 10 m... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28818461 | 10.1016/j.bmc.2017.07.054 | No relevant target | 3 |
| 28818461 | 10.1016/j.bmc.2017.07.054 | Unchecked | 2 |
| 28818461 | 10.1016/j.bmc.2017.07.054 | TK6 | 2 |
| 28818461 | 10.1016/j.bmc.2017.07.054 | Disintegrin and metalloproteinase domain-containing protein 17 | 1 |
| 28818461 | 10.1016/j.bmc.2017.07.054 | Hepatocyte | 1 |
Data from ChEMBL 36 via Core Engine