Compound Detail
CHEMBL389241
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CC(=O)Nc1cccc(-c2cc(CN3CC4CCC(C3)N4Cc3ccnc(-c4cccc(NC(C)=O)c4)c3)ccn2)c1
Basic Information
| ChEMBL ID | CHEMBL389241 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HFVHDYXALWEPRI-UHFFFAOYSA-N |
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
560.7
MW (Da)
5.58
ALogP
6
HBA
2
HBD
90.5
PSA (Ų)
0.29
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 4.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| CCRF-CEM CHEMBL382 | IC50 | 4.8 | 4.8 | 16000.0 | 1 |
| CCRF-SB CHEMBL614542 | IC50 | 4.77 | 4.77 | 17000.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.64 | 4.64 | 23000.0 | 1 |
| DU-145 CHEMBL613508 | IC50 | 4.62 | 4.62 | 24000.0 | 1 |
| WIL2-NS CHEMBL612810 | IC50 | 4.6 | 4.6 | 25000.0 | 1 |
| SK-MES-1 CHEMBL614923 | IC50 | 4.48 | 4.48 | 33000.0 | 1 |
| SK-MEL-28 CHEMBL614919 | IC50 | 4.47 | 4.47 | 34000.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 4.37 | 4.37 | 43000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CCRF-CEM | IC50 | = | 16000.0 | nM | 4.8 | Antiproliferative activity against human CCRF-CEM cells by MTT assay | 17254669 |
| CCRF-SB | IC50 | = | 17000.0 | nM | 4.77 | Antiproliferative activity against human CCRF-SB cells by MTT assay | 17254669 |
| MCF7 | IC50 | = | 23000.0 | nM | 4.64 | Antiproliferative activity against human MCF7 cells by MTT assay | 17254669 |
| DU-145 | IC50 | = | 24000.0 | nM | 4.62 | Antiproliferative activity against human DU145 cells by MTT assay | 17254669 |
| WIL2-NS | IC50 | = | 25000.0 | nM | 4.6 | Antiproliferative activity against human WIL-2NS cells by MTT assay | 17254669 |
| SK-MES-1 | IC50 | = | 33000.0 | nM | 4.48 | Antiproliferative activity against human SKMES1 cells by MTT assay | 17254669 |
| SK-MEL-28 | IC50 | = | 34000.0 | nM | 4.47 | Antiproliferative activity against human SK-MEL-28 cells by MTT assay | 17254669 |
| HepG2 | IC50 | = | 43000.0 | nM | 4.37 | Antiproliferative activity against human HepG2 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 |
Data from ChEMBL 36 via Core Engine