Compound Detail
CHEMBL506035
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COc1cc(NC(=O)Nc2ccc(N(CCCl)CCCl)cc2)cc(Nc2c3ccccc3nc3c(C)cccc23)c1
Basic Information
| ChEMBL ID | CHEMBL506035 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UPRNUHJHUPUYFF-UHFFFAOYSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
588.5
MW (Da)
8.38
ALogP
5
HBA
3
HBD
78.5
PSA (Ų)
0.11
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.53
Target Activity Profile
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CCRF-CEM | IC50 | = | 29.6 | nM | 7.53 | Cytotoxicity against human CCRF-CEM cells after 72 hrs by XTT assay | 18450456 |
| CCRF-CEM | IC50 | = | 43.3 | nM | 7.36 | Cytotoxicity against vinblastine-resistant human CCRF-CEM cells after 72 hrs by ... | 18450456 |
| CCRF-CEM | IC50 | = | 49.8 | nM | 7.3 | Cytotoxicity against taxol-resistant human CCRF-CEM cells after 72 hrs by XTT as... | 18450456 |
| HCT-116 | IC50 | = | 242.0 | nM | 6.62 | Cytotoxicity against human HCT116 cells after 72 hrs by SRB assay | 18450456 |
| MX1 | IC50 | = | 868.0 | nM | 6.06 | Cytotoxicity against human MX1 cells after 72 hrs by SRB assay | 18450456 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18450456 | 10.1016/j.bmc.2008.04.024 | CCRF-CEM | 5 |
| 18450456 | 10.1016/j.bmc.2008.04.024 | MX1 | 1 |
| 18450456 | 10.1016/j.bmc.2008.04.024 | HCT-116 | 1 |
Data from ChEMBL 36 via Core Engine