Compound Detail
CHEMBL564377
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C=CC(C)(C)c1[nH]c2cccc3c2c1C[C@@H]1[C@@H]3[C@@H](O)[C@@H](C)CN1C
Basic Information
| ChEMBL ID | CHEMBL564377 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VCXCXXJJHZVDSD-GJGHSUIPSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
324.5
MW (Da)
3.58
ALogP
2
HBA
2
HBD
39.3
PSA (Ų)
0.83
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.39
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| K562 CHEMBL385 | IC50 | 4.39 | 4.39 | 41000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| K562 | IC50 | = | 41000.0 | nM | 4.39 | Cytotoxicity against human K562 cells after 48 hrs by MTT assay | 19256529 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19256529 | 10.1021/np800700e | KB | 1 |
| 19256529 | 10.1021/np800700e | MCF7 | 1 |
| 19256529 | 10.1021/np800700e | K562 | 1 |
| 19256529 | 10.1021/np800700e | PC-12 | 1 |
Data from ChEMBL 36 via Core Engine