Compound Detail
CHEMBL1235965
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Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)c2csc(-c3nc4ccc(O)cc4s3)n2)[C@@H](O)[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL1235965 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LJLYTUYNVSHXQB-SOONXTGKSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
606.6
MW (Da)
0.16
ALogP
17
HBA
5
HBD
237.8
PSA (Ų)
0.17
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Luciferin 4-monooxygenase CHEMBL3701 | Ki | 7.47 | 7.11 | 34.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Luciferin 4-monooxygenase | Ki | = | 34.0 | nM | 7.47 | Inhibition constant against luciferase with respect to natural substrate lucifer... | 15990297 |
| Luciferin 4-monooxygenase | Ki | = | 41.0 | nM | 7.39 | Inhibition constant against luciferase with respect to natural substrate Mg-ATP | 15990297 |
| Luciferin 4-monooxygenase | Ki | = | 340.0 | nM | 6.47 | Inhibition constant against luciferase with respect to luciferyl-adenylate | 15990297 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15990297 | 10.1016/j.bmcl.2005.05.115 | Luciferin 4-monooxygenase | 3 |
Data from ChEMBL 36 via Core Engine