Compound Detail
CHEMBL5183673
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O=C(NCCNc1cc(-c2cn(-c3ccccc3)nc2-c2cccc(O)c2)ccn1)Nc1ccc(Cl)c(Cl)c1
Basic Information
| ChEMBL ID | CHEMBL5183673 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HZYXNQSQNJIKGP-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
559.5
MW (Da)
6.85
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 4 meas. best 6.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase 10 CHEMBL2637 | IC50 | 6.28 | 6.28 | 524.8 | 2 |
| HepG2 CHEMBL395 | IC50 | 5.55 | 5.55 | 2840.0 | 1 |
| WI-38 CHEMBL614391 | IC50 | 4.76 | 4.76 | 17420.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mitogen-activated protein kinase 10 | IC50 | = | 526.4 | nM | 6.28 | Inhibition of JNK3 (unknown origin) | 35764033 |
| Mitogen-activated protein kinase 10 | IC50 | = | 524.81 | nM | 6.28 | Inhibition of JNK3 (unknown origin) | 35764033 |
| HepG2 | IC50 | = | 2840.0 | nM | 5.55 | Antiproliferative activity against human HepG2 cells measured by MTT assay | 35764033 |
| WI-38 | IC50 | = | 17420.0 | nM | 4.76 | Antiproliferative activity against human WI-38 cells measured by MTT assay | 35764033 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35764033 | 10.1016/j.bmc.2022.116894 | Mitogen-activated protein kinase 10 | 3 |
| 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 |
Data from ChEMBL 36 via Core Engine