Compound Detail
CHEMBL4783416
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CCCCCCCCCCCCOP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL4783416 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OBZUJPUJZTVJCO-WGQQHEPDSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
515.5
MW (Da)
3.08
ALogP
11
HBA
4
HBD
175.1
PSA (Ų)
0.19
QED
2
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 6.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Long-chain-fatty-acid--AMP ligase FadD32 CHEMBL4295665 | Ki | 6.96 | 6.96 | 110.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Long-chain-fatty-acid--AMP ligase FadD32 | Ki | = | 110.0 | nM | 6.96 | Inhibition of Mycobacterium tuberculosis H37Rv FAAL32 expressed in Escherichia c... | 32574901 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32574901 | 10.1016/j.ejmech.2020.112408 | Long-chain-fatty-acid--AMP ligase FadD32 | 1 |
| 32574901 | 10.1016/j.ejmech.2020.112408 | Mycolicibacterium smegmatis | 1 |
| 38048695 | 10.1016/j.ejmech.2023.115983 | Mycobacterium tuberculosis | 1 |
Data from ChEMBL 36 via Core Engine