Compound Detail
CHEMBL222526
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CC(C)[C@@H]1CC[C@]2(CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)Cc6nc7ccccc7nc6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL222526 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RKJBPBROJJSKOD-FLKOHOBLSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
528.8
MW (Da)
8.37
ALogP
3
HBA
1
HBD
46.0
PSA (Ų)
0.43
QED
2
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| CCRF-CEM CHEMBL382 | IC50 | 4.46 | 4.46 | 35000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CCRF-CEM | IC50 | = | 35000.0 | nM | 4.46 | Cytotoxicity against human CEM cells after 72 hrs by MTT assay | 17371067 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17371067 | 10.1021/np060436d | CCRF-CEM | 1 |
Data from ChEMBL 36 via Core Engine