Compound Detail
CHEMBL5201911
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O=C(NCCNc1cc(-c2cn(-c3ccccc3)nc2-c2cccc(O)c2)ccn1)Nc1cccc(C(F)(F)F)c1
Basic Information
| ChEMBL ID | CHEMBL5201911 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HGCVWICUBZDORS-UHFFFAOYSA-N |
6
Targets
8
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
558.6
MW (Da)
6.56
ALogP
6
HBA
4
HBD
104.1
PSA (Ų)
0.16
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 7.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase 10 CHEMBL2637 | IC50 | 7.0 | 6.47 | 99.0 | 3 |
| Platelet-derived growth factor receptor alpha CHEMBL2007 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 5.81 | 5.81 | 1560.0 | 1 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 5.21 | 5.21 | 6240.0 | 1 |
| WI-38 CHEMBL614391 | IC50 | 4.73 | 4.73 | 18500.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 4.69 | 4.69 | 20520.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mitogen-activated protein kinase 10 | IC50 | = | 99.0 | nM | 7.0 | Inhibition of JNK3 (unknown origin) | 35764033 |
| Mitogen-activated protein kinase 10 | IC50 | = | 100.0 | nM | 7.0 | Inhibition of JNK3 (unknown origin) | 35764033 |
| Platelet-derived growth factor receptor alpha | IC50 | = | 1000.0 | nM | 6.0 | Inhibition of PDGFRalpha (unknown origin) | 35764033 |
| HepG2 | IC50 | = | 1560.0 | nM | 5.81 | Antiproliferative activity against human HepG2 cells measured by MTT assay | 35764033 |
| Mitogen-activated protein kinase 10 | IC50 | = | 3920.0 | nM | 5.41 | Inhibition of JNK3 in human HEK293 cells transfected with JNK3-NanoLuc fusion ve... | 35764033 |
| Cytochrome P450 2D6 | IC50 | = | 6240.0 | nM | 5.21 | Inhibition of CYP2D6 (unknown origin) using EOMCC as a substrate | 35764033 |
| WI-38 | IC50 | = | 18500.0 | nM | 4.73 | Antiproliferative activity against human WI-38 cells measured by MTT assay | 35764033 |
| Cytochrome P450 3A4 | IC50 | = | 20520.0 | nM | 4.69 | Inhibition of CYP3A4 (unknown origin) using BOMCC as a substrate | 35764033 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35764033 | 10.1016/j.bmc.2022.116894 | Mitogen-activated protein kinase 10 | 4 |
| 35764033 | 10.1016/j.bmc.2022.116894 | Platelet-derived growth factor receptor alpha | 2 |
| 35764033 | 10.1016/j.bmc.2022.116894 | HepG2 | 1 |
| 35764033 | 10.1016/j.bmc.2022.116894 | Hep 3B2 | 1 |
| 35764033 | 10.1016/j.bmc.2022.116894 | WI-38 | 1 |
| 35764033 | 10.1016/j.bmc.2022.116894 | Serine/threonine-protein kinase B-raf | 1 |
| 35764033 | 10.1016/j.bmc.2022.116894 | Cytochrome P450 2D6 | 1 |
| 35764033 | 10.1016/j.bmc.2022.116894 | Cytochrome P450 3A4 | 1 |
| 35764033 | 10.1016/j.bmc.2022.116894 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 35764033 | 10.1016/j.bmc.2022.116894 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine