Compound Detail
CHEMBL3216717
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Cc1c(C)c2c(c(C)c1O)CC[C@](C)(CN1CCN(c3cc(N4CCCC4)nc(N4CCCC4)n3)CC1)O2.Cl.Cl
Basic Information
| ChEMBL ID | CHEMBL3216717 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KJGXSMZHYBXPIS-ZHXNKHNVSA-N |
| Parent Compound | CHEMBL604119 |
| Active Moiety | CHEMBL604119 |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
520.7
MW (Da)
4.21
ALogP
8
HBA
1
HBD
68.2
PSA (Ų)
0.63
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mycolicibacterium smegmatis CHEMBL613088 | IC50 | 4.46 | 4.46 | 34250.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mycolicibacterium smegmatis | IC50 | = | 34250.0 | nM | 4.46 | Antimycobacterial activity against Mycobacterium smegmatis grown in nitrogen -li... | 19786608 |
| Mycolicibacterium smegmatis | IC50 | = | 34250.0 | nM | 4.46 | Antimycobacterial activity against Mycobacterium smegmatis grown in nitrogen -li... | 19786608 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19786608 | 10.1128/aac.00803-09 | Mycolicibacterium smegmatis | 12 |
| 17417631 | 10.1038/nchembio873 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine