Compound Detail
CHEMBL4744426
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O=C(Nc1cnccc1NC(=O)C1CC1)c1n[nH]c2ccc(-c3cncc(CN4CCCCC4)c3)cc12
Basic Information
| ChEMBL ID | CHEMBL4744426 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DLBLWFYPWSQYDL-UHFFFAOYSA-N |
5
Targets
7
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
495.6
MW (Da)
4.61
ALogP
6
HBA
3
HBD
115.9
PSA (Ų)
0.34
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 5 meas. best 8.52
IC50 2 meas. best 6.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dual specificity protein kinase CLK2 CHEMBL4225 | EC50 | 8.52 | 8.52 | 3.0 | 1 |
| Unchecked CHEMBL612545 | EC50 | 7.52 | 7.22 | 30.0 | 2 |
| Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292 | EC50 | 7.42 | 7.42 | 38.0 | 1 |
| Proto-oncogene Wnt-1 CHEMBL1255129 | IC50 | 6.92 | 6.92 | 120.0 | 1 |
| Dual specificity protein kinase CLK3 CHEMBL4226 | EC50 | 5.89 | 5.89 | 1273.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.56 | 5.56 | 2742.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dual specificity protein kinase CLK2 | EC50 | = | 3.0 | nM | 8.52 | Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as subst... | - |
| Unchecked | EC50 | = | 30.0 | nM | 7.52 | Induction of chondrogenesis in human MSC assessed as incubated for 6 days by rho... | - |
| Dual specificity tyrosine-phosphorylation-regulated kinase 1A | EC50 | = | 38.0 | nM | 7.42 | Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as su... | - |
| Unchecked | EC50 | = | 120.0 | nM | 6.92 | Effect on Wnt signaling pathway in human SW480 cells harbouring TCF/LEF lucifera... | - |
| Proto-oncogene Wnt-1 | IC50 | = | 120.0 | nM | 6.92 | Wnt activity assay: Reporter cell lines were generated by stably transducing cel... | - |
| Dual specificity protein kinase CLK3 | EC50 | = | 1273.0 | nM | 5.89 | Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as subs... | - |
| Unchecked | IC50 | = | 2742.0 | nM | 5.56 | Inhibition of fibrosis: Each compound was dissolved in DMSO as a 10 mM stock and... | - |
Data from ChEMBL 36 via Core Engine