Compound Detail
CHEMBL4280456
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CC1(C)CC[C@]2(COC(=O)/C=C/c3ccccc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCCNC(C)(C)[C@@H]5CC[C@]43C)[C@H]2C1
Basic Information
| ChEMBL ID | CHEMBL4280456 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QDWJZQDYAXRVGV-LLKGASGKSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
571.9
MW (Da)
9.39
ALogP
3
HBA
1
HBD
38.3
PSA (Ų)
0.22
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mycobacterium tuberculosis CHEMBL360 | IC50 | 5.1 | 5.1 | 8000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mycobacterium tuberculosis | IC50 | = | 8000.0 | nM | 5.1 | Antimycobacterial activity against Mycobacterium tuberculosis H37Rv | 29202408 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29202408 | 10.1016/j.ejmech.2017.11.035 | Mycobacterium tuberculosis | 9 |
Data from ChEMBL 36 via Core Engine