Compound Detail
CHEMBL2164113
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CCCc1ccc(S(=O)(=O)NC[C@H]2CCCN2c2nc(NCCC#N)nc(NCc3csc(-c4ccccc4)n3)n2)cc1
Basic Information
| ChEMBL ID | CHEMBL2164113 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LBWXQSGZOWXNEF-RUZDIDTESA-N |
4
Targets
4
Activities
1
Assay Types
1
PK Parameters
9
Publications
0
Known Names
Molecular Properties
617.8
MW (Da)
4.83
ALogP
11
HBA
3
HBD
148.8
PSA (Ų)
0.17
QED
2
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A disintegrin and metalloproteinase with thrombospondin motifs 5 CHEMBL2285 | IC50 | 7.05 | 7.05 | 90.0 | 1 |
| A disintegrin and metalloproteinase with thrombospondin motifs 4 CHEMBL2318 | IC50 | 5.92 | 5.92 | 1200.0 | 1 |
| Collagenase 3 CHEMBL280 | IC50 | 5.1 | 5.1 | 7900.0 | 1 |
| Disintegrin and metalloproteinase domain-containing protein 17 CHEMBL3706 | IC50 | 4.7 | 4.7 | 19900.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 1799.0 | 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 | = | 90.0 | nM | 7.05 | 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 | = | 1200.0 | nM | 5.92 | Inhibition of ADAMTS-4 using WAAG-3R as substrate preincubated for 15 mins measu... | 22891645 |
| Collagenase 3 | IC50 | = | 7900.0 | nM | 5.1 | Inhibition of MMP-13 using 5-FAM-TPGPLGL[Dap- (DNP)]ARRK(5-TAMRA)-amide as subst... | 22891645 |
| Disintegrin and metalloproteinase domain-containing protein 17 | IC50 | = | 19900.0 | nM | 4.7 | Inhibition of TACE using Mca-PLAQAV-Dpa-RSSSR-NH2 as substrate preincubated 15 m... | 22891645 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22891645 | 10.1021/jm300449x | Unchecked | 4 |
| 22891645 | 10.1021/jm300449x | Liver microsomes | 1 |
| 22891645 | 10.1021/jm300449x | ADMET | 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