Compound Detail
CHEMBL4282819
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C/C(=N\O)[C@@H]1CC[C@]2(CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCCNC(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL4282819 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XTVMZJFLXFNGOZ-WUDHHMLLSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
458.7
MW (Da)
6.25
ALogP
4
HBA
3
HBD
64.8
PSA (Ų)
0.26
QED
1
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.37
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mycobacterium tuberculosis CHEMBL360 | IC50 | 4.37 | 4.37 | 43000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mycobacterium tuberculosis | IC50 | = | 43000.0 | nM | 4.37 | Antimycobacterial activity against Mycobacterium tuberculosis H37Rv | 29202408 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29202408 | 10.1016/j.ejmech.2017.11.035 | Mycobacterium tuberculosis | 3 |
Data from ChEMBL 36 via Core Engine