Compound Detail
CHEMBL3603970
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C[C@H]1[C@@H](OCCN(CCCNc2ccnc3cc(Cl)ccc23)CCO[C@H]2O[C@@H]3O[C@@]4(C)CC[C@H]5[C@H](C)CC[C@@H]([C@H]2C)[C@@]35OO4)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
Basic Information
| ChEMBL ID | CHEMBL3603970 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DGLWXPQDRLJTLE-POTOUGMZSA-N |
1
Targets
1
Activities
1
Assay Types
1
PK Parameters
6
Publications
0
Known Names
Molecular Properties
856.5
MW (Da)
8.44
ALogP
13
HBA
1
HBD
120.5
PSA (Ų)
0.15
QED
3
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| CHO CHEMBL613853 | IC50 | 6.17 | 6.17 | 680.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 3060.0 | mL.min-1.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CHO | IC50 | = | 680.0 | nM | 6.17 | Cytotoxicity against CHO cells | 31945642 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31945642 | 10.1016/j.ejmech.2020.112044 | MCF7 | 2 |
| 31945642 | 10.1016/j.ejmech.2020.112044 | TK-10 | 2 |
| 31945642 | 10.1016/j.ejmech.2020.112044 | UACC-62 | 2 |
| 25593097 | 10.1016/j.bmc.2014.12.018 | Plasmodium falciparum | 1 |
| 31945642 | 10.1016/j.ejmech.2020.112044 | CHO | 1 |
| 31945642 | 10.1016/j.ejmech.2020.112044 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine