Compound Detail
CHEMBL405065
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CC1OC(Oc2c3c(c4cccnc4c2OC2OC(C)C(O)C(O)C2F)C(=O)c2ccccc2C3=O)C(F)C(O)C1O
Basic Information
| ChEMBL ID | CHEMBL405065 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FLWNMZNMVAQUSW-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
587.5
MW (Da)
1.38
ALogP
11
HBA
4
HBD
164.9
PSA (Ų)
0.27
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| K562 CHEMBL385 | IC50 | 5.24 | 5.24 | 5800.0 | 1 |
| Melanoma cell line CHEMBL613892 | IC50 | 5.12 | 5.12 | 7500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| K562 | IC50 | = | 5800.0 | nM | 5.24 | Growth inhibitory concentration of compound was measured against human leukemia ... | 10698436 |
| Melanoma cell line | IC50 | = | 7500.0 | nM | 5.12 | Growth inhibitory concentration of compound was measured against human melanoma ... | 10698436 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10698436 | 10.1016/s0960-894x(99)00655-1 | P388 | 2 |
| 10698436 | 10.1016/s0960-894x(99)00655-1 | MKN-1 | 1 |
| 10698436 | 10.1016/s0960-894x(99)00655-1 | PC-14 | 1 |
| 10698436 | 10.1016/s0960-894x(99)00655-1 | T-24 | 1 |
| 10698436 | 10.1016/s0960-894x(99)00655-1 | KB | 1 |
| 10698436 | 10.1016/s0960-894x(99)00655-1 | Melanoma cell line | 1 |
| 10698436 | 10.1016/s0960-894x(99)00655-1 | K562 | 1 |
| 10698436 | 10.1016/s0960-894x(99)00655-1 | L1210 | 1 |
Data from ChEMBL 36 via Core Engine