Compound Detail
CHEMBL5597526
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CCN1CCN(c2ccc(NC(=O)Nc3ccc(-c4cc(C(=O)NC(C)C)c5ncccc5n4)cc3)cc2C(F)(F)F)CC1
Basic Information
| ChEMBL ID | CHEMBL5597526 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DHKNQFPXBUBTEJ-UHFFFAOYSA-N |
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
605.7
MW (Da)
6.24
ALogP
6
HBA
3
HBD
102.5
PSA (Ų)
0.23
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.34
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HepG2 CHEMBL395 | IC50 | 6.34 | 6.34 | 460.0 | 1 |
| Macrophage colony-stimulating factor 1 receptor CHEMBL1844 | IC50 | 6.0 | 6.0 | 992.9 | 2 |
| Hep 3B2 CHEMBL4296437 | IC50 | 5.77 | 5.77 | 1690.0 | 1 |
| HS27 CHEMBL614666 | IC50 | 5.08 | 5.08 | 8400.0 | 1 |
| WI-38 CHEMBL614391 | IC50 | 4.79 | 4.79 | 16200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HepG2 | IC50 | = | 460.0 | nM | 6.34 | Antiproliferative activity against human HepG2 cells assessed as cell growth inh... | 38850857 |
| Macrophage colony-stimulating factor 1 receptor | IC50 | = | 992.9 | nM | 6.0 | Inhibition of FMS (unknown origin) using myelin basic protein as substrate measu... | 38850857 |
| Macrophage colony-stimulating factor 1 receptor | IC50 | = | 1000.0 | nM | 6.0 | Inhibition of FMS (unknown origin) using myelin basic protein as substrate measu... | 38850857 |
| Hep 3B2 | IC50 | = | 1690.0 | nM | 5.77 | Antiproliferative activity against human Hep3B cells assessed as cell growth inh... | 38850857 |
| HS27 | IC50 | = | 8400.0 | nM | 5.08 | Cytotoxicity against human HS27 cells assessed as reduction in cell growth measu... | 38850857 |
| WI-38 | IC50 | = | 16200.0 | nM | 4.79 | Cytotoxicity against human WI-38 cells assessed as reduction in cell growth meas... | 38850857 |
Literature References
Data from ChEMBL 36 via Core Engine