Compound Detail
CHEMBL3329681
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COc1ccc(C(=O)NC(=O)Nc2ccc3c(c2)NC(=O)/C3=C\c2[nH]c(C)c(CCC(=O)N3CCOCC3)c2C)c(F)c1
Basic Information
| ChEMBL ID | CHEMBL3329681 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JWFVSAJXAAUKIH-JLPGSUDCSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
589.6
MW (Da)
4.03
ALogP
6
HBA
4
HBD
141.9
PSA (Ų)
0.31
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.79
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aurora kinase B CHEMBL2185 | IC50 | 7.79 | 7.79 | 16.4 | 1 |
| MOLM-13 CHEMBL3706572 | IC50 | 7.79 | 7.79 | 16.1 | 1 |
| MV4-11 CHEMBL613835 | IC50 | 7.75 | 7.75 | 17.9 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 7.51 | 7.51 | 31.2 | 1 |
| THP-1 CHEMBL614245 | IC50 | 7.15 | 7.15 | 70.3 | 1 |
| Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974 | IC50 | 6.97 | 6.97 | 106.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aurora kinase B | IC50 | = | 16.4 | nM | 7.79 | Inhibition of Aurora B (unknown origin) using HLRRASLG substrate | 25089810 |
| MOLM-13 | IC50 | = | 16.1 | nM | 7.79 | Cytotoxicity against human MOLM13 cells assessed as cell viability after 48 hrs ... | 25089810 |
| MV4-11 | IC50 | = | 17.9 | nM | 7.75 | Cytotoxicity against human MV4-11 cells assessed as cell viability after 48 hrs ... | 25089810 |
| NON-PROTEIN TARGET | IC50 | = | 31.2 | nM | 7.51 | Cytotoxicity against human HL60 cells assessed as cell viability after 48 hrs by... | 25089810 |
| THP-1 | IC50 | = | 70.3 | nM | 7.15 | Cytotoxicity against human THP1 cells assessed as cell viability after 48 hrs by... | 25089810 |
| Receptor-type tyrosine-protein kinase FLT3 | IC50 | = | 106.0 | nM | 6.97 | Inhibition of FLT3 (unknown origin) using EAIYAAPFAKKK substrate | 25089810 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25089810 | 10.1016/j.ejmech.2014.07.108 | Aurora kinase B | 1 |
| 25089810 | 10.1016/j.ejmech.2014.07.108 | Receptor-type tyrosine-protein kinase FLT3 | 1 |
| 25089810 | 10.1016/j.ejmech.2014.07.108 | MV4-11 | 1 |
| 25089810 | 10.1016/j.ejmech.2014.07.108 | MOLM-13 | 1 |
| 25089810 | 10.1016/j.ejmech.2014.07.108 | THP-1 | 1 |
| 25089810 | 10.1016/j.ejmech.2014.07.108 | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine