Compound Detail
CHEMBL4441894
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COc1ccccc1NC(=O)/C(CCC=C(C)C)=C1\[C@@H](OC(C)=O)C[C@@]2(C)[C@H]1C[C@@H](O)[C@H]1[C@@]3(C)CC[C@@H](O)[C@@H](C)[C@@H]3CC[C@@]12C
Basic Information
| ChEMBL ID | CHEMBL4441894 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RKLSLPRFJQFCHL-VCYUODQDSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
621.9
MW (Da)
7.23
ALogP
6
HBA
3
HBD
105.1
PSA (Ų)
0.17
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.34
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| CHO-K1 CHEMBL614031 | IC50 | 4.34 | 4.34 | 46130.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CHO-K1 | IC50 | = | 46130.0 | nM | 4.34 | Cytotoxicity against CHOK1 cells assessed as reduction in cell viability incubat... | 31303994 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31303994 | 10.1039/C9MD00161A | Mycobacterium tuberculosis | 2 |
| 31303994 | 10.1039/C9MD00161A | CHO-K1 | 1 |
Data from ChEMBL 36 via Core Engine