Compound Detail
CHEMBL4745311
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CN1CCN(c2ccc(NC(=O)c3n[nH]c4ccc(-c5cncc(NC(=O)c6c(F)cccc6F)c5)cc34)cn2)CC1
Basic Information
| ChEMBL ID | CHEMBL4745311 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XTAVRINAOUYGSM-UHFFFAOYSA-N |
5
Targets
6
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
568.6
MW (Da)
4.55
ALogP
7
HBA
3
HBD
119.1
PSA (Ų)
0.27
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 5 meas. best 9.0
IC50 1 meas. best 6.65
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dual specificity protein kinase CLK2 CHEMBL4225 | EC50 | 9.0 | 9.0 | 1.0 | 1 |
| Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292 | EC50 | 8.52 | 8.52 | 3.0 | 1 |
| Dual specificity protein kinase CLK3 CHEMBL4226 | EC50 | 7.09 | 7.09 | 81.0 | 1 |
| Proto-oncogene Wnt-1 CHEMBL1255129 | IC50 | 6.65 | 6.65 | 226.0 | 1 |
| Unchecked CHEMBL612545 | EC50 | 6.65 | 6.085 | 226.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dual specificity protein kinase CLK2 | EC50 | = | 1.0 | nM | 9.0 | Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as subst... | - |
| Dual specificity tyrosine-phosphorylation-regulated kinase 1A | EC50 | = | 3.0 | nM | 8.52 | Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as su... | - |
| Dual specificity protein kinase CLK3 | EC50 | = | 81.0 | nM | 7.09 | Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as subs... | - |
| Unchecked | EC50 | = | 226.0 | nM | 6.65 | Effect on Wnt signaling pathway in human SW480 cells harbouring TCF/LEF lucifera... | - |
| Proto-oncogene Wnt-1 | IC50 | = | 226.0 | nM | 6.65 | Wnt activity assay: Reporter cell lines were generated by stably transducing cel... | - |
| Unchecked | EC50 | = | 3000.0 | nM | 5.52 | Inhibition of IL1-beta induced MMP3 expression levels in human chondrocytes asse... | - |
Data from ChEMBL 36 via Core Engine