Compound Detail
CHEMBL4776636
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CC(C)(C)C(=O)Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6ccc(F)s6)ccnc5[nH]4)c3c2)c1
Basic Information
| ChEMBL ID | CHEMBL4776636 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DFVKEYYIJWSLCG-UHFFFAOYSA-N |
5
Targets
6
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
511.6
MW (Da)
6.42
ALogP
6
HBA
3
HBD
112.2
PSA (Ų)
0.25
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 5 meas. best 7.78
IC50 1 meas. best 9.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Proto-oncogene Wnt-1 CHEMBL1255129 | IC50 | 9.4 | 9.4 | 0.4 | 1 |
| Unchecked CHEMBL612545 | EC50 | 7.78 | 7.65 | 16.7 | 2 |
| Dual specificity protein kinase CLK2 CHEMBL4225 | EC50 | 7.07 | 7.07 | 85.0 | 1 |
| Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292 | EC50 | 7.01 | 7.01 | 98.0 | 1 |
| Dual specificity protein kinase CLK3 CHEMBL4226 | EC50 | 6.12 | 6.12 | 754.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Proto-oncogene Wnt-1 | IC50 | = | 0.4 | nM | 9.4 | The screening assay for Wnt activity: Reporter cell lines can be generated by st... | - |
| Unchecked | EC50 | = | 16.7 | nM | 7.78 | Effect on Wnt signaling pathway in human SW480 cells harbouring TCF/LEF lucifera... | - |
| Unchecked | EC50 | = | 30.0 | nM | 7.52 | Induction of chondrogenesis in human MSC assessed as incubated for 6 days by rho... | - |
| Dual specificity protein kinase CLK2 | EC50 | = | 85.0 | nM | 7.07 | Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as subst... | - |
| Dual specificity tyrosine-phosphorylation-regulated kinase 1A | EC50 | = | 98.0 | nM | 7.01 | Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as su... | - |
| Dual specificity protein kinase CLK3 | EC50 | = | 754.0 | nM | 6.12 | Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as subs... | - |
Data from ChEMBL 36 via Core Engine