Compound Detail
CHEMBL1652387
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CN(C)CCNc1c2c(c(NCCN(C)C)c3oc(C(C)(C)C)cc13)C(=O)c1ccccc1C2=O
Basic Information
| ChEMBL ID | CHEMBL1652387 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ALVYUAAPEGABON-UHFFFAOYSA-N |
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
476.6
MW (Da)
4.45
ALogP
7
HBA
2
HBD
77.8
PSA (Ų)
0.36
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 5.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.96 | 5.855 | 1100.0 | 2 |
| K562 CHEMBL385 | IC50 | 5.92 | 5.92 | 1200.0 | 1 |
| CCRF-CEM CHEMBL382 | IC50 | 5.78 | 5.78 | 1650.0 | 1 |
| L1210 CHEMBL386 | IC50 | 5.57 | 5.57 | 2700.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 5.23 | 5.175 | 5900.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 1100.0 | nM | 5.96 | Cytotoxicity against human Molt4/C8 cells after 72 hrs by MTT assay | 21144624 |
| K562 | IC50 | = | 1200.0 | nM | 5.92 | Cytotoxicity against human K562 cells after 72 hrs by MTT assay | 21144624 |
| CCRF-CEM | IC50 | = | 1650.0 | nM | 5.78 | Cytotoxicity against human CEM cells after 72 hrs by MTT assay | 21144624 |
| NON-PROTEIN TARGET | IC50 | = | 1800.0 | nM | 5.75 | Cytotoxicity against human K562/4 cells after 72 hrs by MTT assay | 21144624 |
| L1210 | IC50 | = | 2700.0 | nM | 5.57 | Cytotoxicity against mouse L1210 cells after 48 hrs by MTT assay | 21144624 |
| HCT-116 | IC50 | = | 5900.0 | nM | 5.23 | Cytotoxicity against human p53 knockout HCT116 cells after 72 hrs by MTT assay | 21144624 |
| HCT-116 | IC50 | = | 7500.0 | nM | 5.12 | Cytotoxicity against human HCT116 cells after 72 hrs by MTT assay | 21144624 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21144624 | 10.1016/j.ejmech.2010.11.017 | HCT-116 | 3 |
| 21144624 | 10.1016/j.ejmech.2010.11.017 | NON-PROTEIN TARGET | 2 |
| 21144624 | 10.1016/j.ejmech.2010.11.017 | K562 | 2 |
| 21144624 | 10.1016/j.ejmech.2010.11.017 | L1210 | 1 |
| 21144624 | 10.1016/j.ejmech.2010.11.017 | CCRF-CEM | 1 |
Data from ChEMBL 36 via Core Engine