Compound Detail
CHEMBL137315
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Cc1cc(COc2ccc(NC(=O)[C@H]3CN(C)CC[C@@H]3C(=O)NO)cc2)c2ccccc2n1
Basic Information
| ChEMBL ID | CHEMBL137315 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XXYKPFAJBJFQQP-VXKWHMMOSA-N |
2
Targets
2
Activities
1
Assay Types
1
PK Parameters
8
Publications
0
Known Names
Molecular Properties
448.5
MW (Da)
3.13
ALogP
6
HBA
3
HBD
103.8
PSA (Ų)
0.40
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Disintegrin and metalloproteinase domain-containing protein 17 CHEMBL3332 | IC50 | 8.3 | 8.3 | 5.0 | 1 |
| Homo sapiens CHEMBL372 | IC50 | 7.0 | 7.0 | 100.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| F | 9.0 | % | 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 | = | 5.0 | nM | 8.3 | In vitro binding affinity against porcine TACE | 14643313 |
| Homo sapiens | IC50 | = | 100.0 | nM | 7.0 | 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