Compound Detail
CHEMBL228761
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Basic Information
| ChEMBL ID | CHEMBL228761 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NTNUTDMPEVEYBJ-UHFFFAOYSA-N |
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
230.3
MW (Da)
0.68
ALogP
3
HBA
1
HBD
49.4
PSA (Ų)
0.76
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 4.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| SK-MES-1 CHEMBL614923 | IC50 | 4.09 | 4.09 | 81000.0 | 1 |
| CCRF-CEM CHEMBL382 | IC50 | 4.07 | 4.07 | 85000.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.07 | 4.07 | 86000.0 | 1 |
| DU-145 CHEMBL613508 | IC50 | 4.06 | 4.06 | 87000.0 | 1 |
| CCRF-SB CHEMBL614542 | IC50 | 4.06 | 4.06 | 88000.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 4.04 | 4.04 | 92000.0 | 1 |
| SK-MEL-28 CHEMBL614919 | IC50 | 4.02 | 4.02 | 96000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| SK-MES-1 | IC50 | = | 81000.0 | nM | 4.09 | Antiproliferative activity against human SKMES1 cells by MTT assay | 17254669 |
| CCRF-CEM | IC50 | = | 85000.0 | nM | 4.07 | Antiproliferative activity against human CCRF-CEM cells by MTT assay | 17254669 |
| MCF7 | IC50 | = | 86000.0 | nM | 4.07 | Antiproliferative activity against human MCF7 cells by MTT assay | 17254669 |
| CCRF-SB | IC50 | = | 88000.0 | nM | 4.06 | Antiproliferative activity against human CCRF-SB cells by MTT assay | 17254669 |
| DU-145 | IC50 | = | 87000.0 | nM | 4.06 | Antiproliferative activity against human DU145 cells by MTT assay | 17254669 |
| HepG2 | IC50 | = | 92000.0 | nM | 4.04 | Antiproliferative activity against human HepG2 cells by MTT assay | 17254669 |
| SK-MEL-28 | IC50 | = | 96000.0 | nM | 4.02 | Antiproliferative activity against human SK-MEL-28 cells by MTT assay | 17254669 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17254669 | 10.1016/j.ejmech.2006.11.013 | MT4 | 1 |
| 17254669 | 10.1016/j.ejmech.2006.11.013 | CCRF-CEM | 1 |
| 17254669 | 10.1016/j.ejmech.2006.11.013 | WIL2-NS | 1 |
| 17254669 | 10.1016/j.ejmech.2006.11.013 | CCRF-SB | 1 |
| 17254669 | 10.1016/j.ejmech.2006.11.013 | NON-PROTEIN TARGET | 1 |
| 17254669 | 10.1016/j.ejmech.2006.11.013 | SK-MEL-28 | 1 |
| 17254669 | 10.1016/j.ejmech.2006.11.013 | MCF7 | 1 |
| 17254669 | 10.1016/j.ejmech.2006.11.013 | SK-MES-1 | 1 |
| 17254669 | 10.1016/j.ejmech.2006.11.013 | HepG2 | 1 |
| 17254669 | 10.1016/j.ejmech.2006.11.013 | DU-145 | 1 |
| - | 10.6019/CHEMBL3301361 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine