Compound Detail
CHEMBL4800068
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CN1CC=C(c2cc(C(=O)Nc3cc4cc(-c5cncc(NC(C)(C)C)n5)cnc4cn3)ccn2)CC1
Basic Information
| ChEMBL ID | CHEMBL4800068 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QHYCJGVYIARSRR-UHFFFAOYSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
494.6
MW (Da)
4.66
ALogP
8
HBA
2
HBD
108.8
PSA (Ų)
0.41
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 5 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292 | EC50 | 9.0 | 9.0 | 1.0 | 1 |
| Dual specificity protein kinase CLK2 CHEMBL4225 | EC50 | 8.3 | 8.3 | 5.0 | 1 |
| Dual specificity protein kinase CLK3 CHEMBL4226 | EC50 | 7.92 | 7.92 | 12.0 | 1 |
| Unchecked CHEMBL612545 | EC50 | 6.45 | 5.985 | 357.1 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dual specificity tyrosine-phosphorylation-regulated kinase 1A | EC50 | = | 1.0 | nM | 9.0 | Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as su... | - |
| Dual specificity protein kinase CLK2 | EC50 | = | 5.0 | nM | 8.3 | Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as subst... | - |
| Dual specificity protein kinase CLK3 | EC50 | = | 12.0 | nM | 7.92 | Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as subs... | - |
| Unchecked | EC50 | = | 357.1 | nM | 6.45 | Effect on Wnt signaling pathway in human SW480 cells harbouring TCF/LEF lucifera... | - |
| Unchecked | EC50 | = | 2997.0 | nM | 5.52 | Inhibition of IL1-beta induced MMP3 expression levels in human chondrocytes asse... | - |
Data from ChEMBL 36 via Core Engine