Compound Detail
CHEMBL5597674
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CC(C)NC(=O)c1cc(-c2ccc(NC(=O)Nc3ccc(N4CCNCC4)c(C(F)(F)F)c3)cc2)nc2cccnc12
Basic Information
| ChEMBL ID | CHEMBL5597674 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HJOOIINTUAAAQD-UHFFFAOYSA-N |
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
577.6
MW (Da)
5.51
ALogP
6
HBA
4
HBD
111.3
PSA (Ų)
0.24
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.07
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Macrophage colony-stimulating factor 1 receptor CHEMBL1844 | IC50 | 6.07 | 6.07 | 851.1 | 2 |
| Hep 3B2 CHEMBL4296437 | IC50 | 6.07 | 6.07 | 850.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 6.04 | 6.04 | 920.0 | 1 |
| HS27 CHEMBL614666 | IC50 | 5.04 | 5.04 | 9100.0 | 1 |
| WI-38 CHEMBL614391 | IC50 | 4.73 | 4.73 | 18600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hep 3B2 | IC50 | = | 850.0 | nM | 6.07 | Antiproliferative activity against human Hep3B cells assessed as cell growth inh... | 38850857 |
| Macrophage colony-stimulating factor 1 receptor | IC50 | = | 852.3 | nM | 6.07 | Inhibition of FMS (unknown origin) using myelin basic protein as substrate measu... | 38850857 |
| Macrophage colony-stimulating factor 1 receptor | IC50 | = | 851.14 | nM | 6.07 | Inhibition of FMS (unknown origin) using myelin basic protein as substrate measu... | 38850857 |
| HepG2 | IC50 | = | 920.0 | nM | 6.04 | Antiproliferative activity against human HepG2 cells assessed as cell growth inh... | 38850857 |
| HS27 | IC50 | = | 9100.0 | nM | 5.04 | Cytotoxicity against human HS27 cells assessed as reduction in cell growth measu... | 38850857 |
| WI-38 | IC50 | = | 18600.0 | nM | 4.73 | Cytotoxicity against human WI-38 cells assessed as reduction in cell growth meas... | 38850857 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38850857 | 10.1016/j.ejmech.2024.116557 | HepG2 | 3 |
| 38850857 | 10.1016/j.ejmech.2024.116557 | Hep 3B2 | 3 |
| 38850857 | 10.1016/j.ejmech.2024.116557 | Macrophage colony-stimulating factor 1 receptor | 2 |
| 38850857 | 10.1016/j.ejmech.2024.116557 | Panel NCI-60 (60 carcinoma cell lines) | 1 |
| 38850857 | 10.1016/j.ejmech.2024.116557 | WI-38 | 1 |
| 38850857 | 10.1016/j.ejmech.2024.116557 | HS27 | 1 |
Data from ChEMBL 36 via Core Engine