Compound Detail
CHEMBL332986
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COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CNC(=O)OCc1ccc(NC(=O)OCCOCCOCCO)cc1)C[C@@H]3OC1CC(N)C(O)C(C)O1
Basic Information
| ChEMBL ID | CHEMBL332986 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GQIKSIKETITQIS-LATHHYCOSA-N |
1
Targets
1
Activities
1
Assay Types
2
PK Parameters
4
Publications
0
Known Names
Molecular Properties
867.9
MW (Da)
1.51
ALogP
18
HBA
8
HBD
301.2
PSA (Ų)
0.06
QED
3
Ro5 Violations
17
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P388 CHEMBL389 | IC50 | 6.38 | 6.38 | 415.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 48.0 | hr | - |
| T1/2 | 24.0 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P388 | IC50 | = | 415.0 | nM | 6.38 | Compound was evaluated for cytotoxicity against P388 leukemia cell line. | 10479297 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10479297 | 10.1021/jm990166e | Mus musculus | 6 |
| 10479297 | 10.1021/jm990166e | ADMET | 1 |
| 10479297 | 10.1021/jm990166e | Rattus norvegicus | 1 |
| 10479297 | 10.1021/jm990166e | P388 | 1 |
Data from ChEMBL 36 via Core Engine