Compound Detail
CHEMBL189108
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CCc1c2c(nc3ccc4c(c13)CC(CO)O4)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC
Basic Information
| ChEMBL ID | CHEMBL189108 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JTJGRQHPCNMNAA-CLCOAUNSSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
448.5
MW (Da)
1.94
ALogP
8
HBA
2
HBD
110.9
PSA (Ų)
0.46
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.42
Target Activity Profile
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 3.8 | nM | 8.42 | In-vitro inhibitory concentration for human tumor HCT116 cell-line was determine... | 15913996 |
| HL-60 | IC50 | = | 7.1 | nM | 8.15 | In-vitro inhibitory concentration for human tumor HL60 cell-line was determined ... | 15913996 |
| Bel-7402 | IC50 | = | 7.8 | nM | 8.11 | In-vitro inhibitory concentration for human tumor BEL-7402 cell-line was determi... | 15913996 |
| Unchecked | IC50 | = | 23.0 | nM | 7.64 | In-vitro inhibitory concentration for human tumor HELA cell-line was determined ... | 15913996 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15913996 | 10.1016/j.bmcl.2005.04.063 | Unchecked | 2 |
| 15913996 | 10.1016/j.bmcl.2005.04.063 | HL-60 | 1 |
| 15913996 | 10.1016/j.bmcl.2005.04.063 | Bel-7402 | 1 |
Data from ChEMBL 36 via Core Engine