Compound Detail
CHEMBL265944
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OC[C@H]1O[C@@H](n2cnc3c(Cn4ccc5ccccc54)ncnc32)[C@H](O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL265944 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FIKFEYCVLWVMHB-KLICCBINSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
381.4
MW (Da)
0.44
ALogP
9
HBA
3
HBD
118.5
PSA (Ų)
0.47
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.71
EC50 1 meas. best 4.06
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| CCRF-CEM CHEMBL382 | IC50 | 5.71 | 5.59 | 1960.0 | 2 |
| HL-60 CHEMBL383 | IC50 | 5.24 | 5.14 | 5700.0 | 2 |
| Hepatitis C virus CHEMBL379 | EC50 | 4.06 | 4.06 | 87000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CCRF-CEM | IC50 | = | 1960.0 | nM | 5.71 | Cytostatic activity in human CCRF-CEM cells assessed as inhibition of cell growt... | 18078757 |
| CCRF-CEM | IC50 | = | 3400.0 | nM | 5.47 | Cytostatic activity in human CCRF-CEM cells assessed as inhibition of cell growt... | 18078757 |
| HL-60 | IC50 | = | 5700.0 | nM | 5.24 | Cytostatic activity in human HL60 cells assessed as inhibition of cell growth af... | 18078757 |
| HL-60 | IC50 | = | 9100.0 | nM | 5.04 | Cytostatic activity in human HL60 cells assessed as inhibition of cell growth af... | 18078757 |
| Hepatitis C virus | EC50 | = | 87000.0 | nM | 4.06 | Antiviral activity against Hepatitis C virus 1b after 3 days | 18078757 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18078757 | 10.1016/j.bmc.2007.11.067 | HL-60 | 2 |
| 18078757 | 10.1016/j.bmc.2007.11.067 | CCRF-CEM | 2 |
| 18078757 | 10.1016/j.bmc.2007.11.067 | L1210 | 1 |
| 18078757 | 10.1016/j.bmc.2007.11.067 | Hepatitis C virus | 1 |
| 18078757 | 10.1016/j.bmc.2007.11.067 | NON-PROTEIN TARGET | 1 |
| 18078757 | 10.1016/j.bmc.2007.11.067 | MT4 | 1 |
| 18078757 | 10.1016/j.bmc.2007.11.067 | HeLa | 1 |
Data from ChEMBL 36 via Core Engine