Compound Detail
CHEMBL5413843
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CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N2CC[C@H](Nc3nccc(-c4c(-c5ccccc5)nn5ccccc45)n3)C2)cc1
Basic Information
| ChEMBL ID | CHEMBL5413843 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LHIXDFRNBOEPTF-IOSOZGCBSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
586.7
MW (Da)
4.84
ALogP
8
HBA
2
HBD
107.8
PSA (Ų)
0.24
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.3
Kd 1 meas. best 6.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase 9 CHEMBL4179 | IC50 | 8.3 | 8.3 | 5.0 | 1 |
| Mitogen-activated protein kinase 8 CHEMBL2276 | IC50 | 6.78 | 6.78 | 166.0 | 1 |
| 1-phosphatidylinositol 3-phosphate 5-kinase CHEMBL1938222 | Kd | 6.57 | 6.57 | 270.0 | 1 |
| 1-phosphatidylinositol 3-phosphate 5-kinase CHEMBL1938222 | IC50 | 6.54 | 6.54 | 292.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mitogen-activated protein kinase 9 | IC50 | = | 5.0 | nM | 8.3 | Inhibition of His-tagged human recombinant JNK2 expressed in baculovirus express... | 36826833 |
| Mitogen-activated protein kinase 8 | IC50 | = | 166.0 | nM | 6.78 | Inhibition of His-tagged human recombinant JNK1 expressed in insect cells incuba... | 36826833 |
| 1-phosphatidylinositol 3-phosphate 5-kinase | Kd | = | 270.0 | nM | 6.57 | Binding affinity to wild type partial length human PIKFYVE (F1512 to C2098 resid... | 36826833 |
| 1-phosphatidylinositol 3-phosphate 5-kinase | IC50 | = | 292.0 | nM | 6.54 | Inhibition of Nano-Luc fused PIKFYVE (unknown origin) expressed in HEK293T cells... | 36826833 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36826833 | 10.1021/acs.jmedchem.2c01834 | 1-phosphatidylinositol 3-phosphate 5-kinase | 5 |
| 36826833 | 10.1021/acs.jmedchem.2c01834 | Mitogen-activated protein kinase 9 | 4 |
| 36826833 | 10.1021/acs.jmedchem.2c01834 | Unchecked | 3 |
| 36826833 | 10.1021/acs.jmedchem.2c01834 | Mitogen-activated protein kinase 8 | 2 |
| 36826833 | 10.1021/acs.jmedchem.2c01834 | Mitogen-activated protein kinase 14 | 2 |
| 36826833 | 10.1021/acs.jmedchem.2c01834 | Mitogen-activated protein kinase 10 | 1 |
Data from ChEMBL 36 via Core Engine