Compound Detail
CHEMBL2164094
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CCCNc1nc(NCc2cn(C)cn2)nc(N2CCC[C@@H]2CNS(=O)(=O)c2ccc(CCC)cc2)n1
Basic Information
| ChEMBL ID | CHEMBL2164094 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RNVLUWRPULKASN-OAQYLSRUSA-N |
4
Targets
4
Activities
1
Assay Types
1
PK Parameters
9
Publications
0
Known Names
Molecular Properties
527.7
MW (Da)
2.94
ALogP
10
HBA
3
HBD
130.0
PSA (Ų)
0.31
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A disintegrin and metalloproteinase with thrombospondin motifs 5 CHEMBL2285 | IC50 | 7.52 | 7.52 | 30.0 | 1 |
| A disintegrin and metalloproteinase with thrombospondin motifs 4 CHEMBL2318 | IC50 | 5.89 | 5.89 | 1300.0 | 1 |
| Disintegrin and metalloproteinase domain-containing protein 17 CHEMBL3706 | IC50 | 5.1 | 5.1 | 7900.0 | 1 |
| Collagenase 3 CHEMBL280 | IC50 | 4.6 | 4.6 | 25000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 2930.0 | mL.min-1.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A disintegrin and metalloproteinase with thrombospondin motifs 5 | IC50 | = | 30.0 | nM | 7.52 | Inhibition of human ADAMTS-5 expressed in CHO cells using WAAG-3R as substrate p... | 22891645 |
| A disintegrin and metalloproteinase with thrombospondin motifs 4 | IC50 | = | 1300.0 | nM | 5.89 | Inhibition of ADAMTS-4 using WAAG-3R as substrate preincubated for 15 mins measu... | 22891645 |
| Disintegrin and metalloproteinase domain-containing protein 17 | IC50 | = | 7900.0 | nM | 5.1 | Inhibition of TACE using Mca-PLAQAV-Dpa-RSSSR-NH2 as substrate preincubated 15 m... | 22891645 |
| Collagenase 3 | IC50 | = | 25000.0 | nM | 4.6 | Inhibition of MMP-13 using 5-FAM-TPGPLGL[Dap- (DNP)]ARRK(5-TAMRA)-amide as subst... | 22891645 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22891645 | 10.1021/jm300449x | Unchecked | 6 |
| 22891645 | 10.1021/jm300449x | ADMET | 2 |
| 22891645 | 10.1021/jm300449x | Liver microsomes | 1 |
| 22891645 | 10.1021/jm300449x | No relevant target | 1 |
| 22891645 | 10.1021/jm300449x | A disintegrin and metalloproteinase with thrombospondin motifs 1 | 1 |
| 22891645 | 10.1021/jm300449x | Collagenase 3 | 1 |
| 22891645 | 10.1021/jm300449x | Disintegrin and metalloproteinase domain-containing protein 17 | 1 |
| 22891645 | 10.1021/jm300449x | A disintegrin and metalloproteinase with thrombospondin motifs 4 | 1 |
| 22891645 | 10.1021/jm300449x | A disintegrin and metalloproteinase with thrombospondin motifs 5 | 1 |
Data from ChEMBL 36 via Core Engine