Compound Detail
CHEMBL343548
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Cc1cc(COc2ccc(NC(=O)[C@H]3CCN(C(=O)c4ccco4)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1
Basic Information
| ChEMBL ID | CHEMBL343548 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FGMZHMTZHZNKCA-ZEQRLZLVSA-N |
2
Targets
2
Activities
1
Assay Types
1
PK Parameters
8
Publications
0
Known Names
Molecular Properties
528.6
MW (Da)
3.94
ALogP
7
HBA
3
HBD
134.0
PSA (Ų)
0.24
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 10.18
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Disintegrin and metalloproteinase domain-containing protein 17 CHEMBL3332 | IC50 | 10.18 | 10.18 | 0.1 | 1 |
| Homo sapiens CHEMBL372 | IC50 | 6.77 | 6.77 | 170.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| F | 5.0 | % | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Disintegrin and metalloproteinase domain-containing protein 17 | IC50 | = | 0.066 | nM | 10.18 | In vitro binding affinity against porcine TACE | 14643313 |
| Homo sapiens | IC50 | = | 170.0 | nM | 6.77 | In vitro inhibition of TNF-alpha production was determined by using LPS-stimulat... | 14643313 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14643313 | 10.1016/j.bmcl.2003.09.057 | Disintegrin and metalloproteinase domain-containing protein 17 | 1 |
| 14643313 | 10.1016/j.bmcl.2003.09.057 | Homo sapiens | 1 |
| 14643313 | 10.1016/j.bmcl.2003.09.057 | Interstitial collagenase | 1 |
| 14643313 | 10.1016/j.bmcl.2003.09.057 | 72 kDa type IV collagenase | 1 |
| 14643313 | 10.1016/j.bmcl.2003.09.057 | Matrix metalloproteinase-9 | 1 |
| 14643313 | 10.1016/j.bmcl.2003.09.057 | Caco-2 | 1 |
| 14643313 | 10.1016/j.bmcl.2003.09.057 | No relevant target | 1 |
| 14643313 | 10.1016/j.bmcl.2003.09.057 | Canis familiaris | 1 |
Data from ChEMBL 36 via Core Engine