Compound Detail
CHEMBL4172822
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Cc1cc(O)c2c3c4c(cc(O)c13)C(C)(C)C(=O)c1c(O)c(CN3CCNCC3)c(O)c(c1-4)C2=O
Basic Information
| ChEMBL ID | CHEMBL4172822 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XOQSOYMXMJDABA-UHFFFAOYSA-N |
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
474.5
MW (Da)
3.06
ALogP
8
HBA
5
HBD
130.3
PSA (Ų)
0.30
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 5.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HCT-116 CHEMBL394 | IC50 | 5.75 | 5.535 | 1800.0 | 2 |
| K562 CHEMBL385 | IC50 | 5.6 | 5.6 | 2500.0 | 1 |
| L1210 CHEMBL386 | IC50 | 5.38 | 5.38 | 4200.0 | 1 |
| HeLa CHEMBL399 | IC50 | 5.27 | 5.27 | 5400.0 | 1 |
| CCRF-CEM CHEMBL382 | IC50 | 5.25 | 5.25 | 5600.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.24 | 5.24 | 5800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HCT-116 | IC50 | = | 1800.0 | nM | 5.75 | Antiproliferative activity against p53 deficient human HCT116 cells after 72 hrs... | 29137865 |
| K562 | IC50 | = | 2500.0 | nM | 5.6 | Antiproliferative activity against human K562 cells after 72 hrs by MTT assay | 29137865 |
| L1210 | IC50 | = | 4200.0 | nM | 5.38 | Antiproliferative activity against mouse L1210 cells after 72 hrs by MTT assay | 29137865 |
| HCT-116 | IC50 | = | 4800.0 | nM | 5.32 | Antiproliferative activity against human HCT116 cells after 72 hrs by MTT assay | 29137865 |
| HeLa | IC50 | = | 5400.0 | nM | 5.27 | Antiproliferative activity against human HeLa cells after 72 hrs by MTT assay | 29137865 |
| CCRF-CEM | IC50 | = | 5600.0 | nM | 5.25 | Antiproliferative activity against human CEM cells after 72 hrs by MTT assay | 29137865 |
| Unchecked | IC50 | = | 5800.0 | nM | 5.24 | Antiproliferative activity against human K562/4 cells after 72 hrs by MTT assay | 29137865 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29137865 | 10.1016/j.ejmech.2017.10.055 | HCT-116 | 2 |
| 29137865 | 10.1016/j.ejmech.2017.10.055 | K562 | 1 |
| 29137865 | 10.1016/j.ejmech.2017.10.055 | Unchecked | 1 |
| 29137865 | 10.1016/j.ejmech.2017.10.055 | L1210 | 1 |
| 29137865 | 10.1016/j.ejmech.2017.10.055 | CCRF-CEM | 1 |
| 29137865 | 10.1016/j.ejmech.2017.10.055 | HeLa | 1 |
Data from ChEMBL 36 via Core Engine