Compound Detail
CHEMBL4758045
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Clc1ccc(-c2cncc3[nH]c(-c4n[nH]c5ccc(-c6cncc(CN7CCCC7)c6)nc45)nc23)s1
Basic Information
| ChEMBL ID | CHEMBL4758045 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VXWICIIRTUXNSE-UHFFFAOYSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
513.0
MW (Da)
5.94
ALogP
7
HBA
2
HBD
99.3
PSA (Ų)
0.30
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 5 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dual specificity protein kinase CLK2 CHEMBL4225 | EC50 | 8.4 | 8.4 | 4.0 | 1 |
| Unchecked CHEMBL612545 | EC50 | 8.0 | 6.74 | 10.0 | 2 |
| Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292 | EC50 | 7.27 | 7.27 | 54.0 | 1 |
| Dual specificity protein kinase CLK3 CHEMBL4226 | EC50 | 7.06 | 7.06 | 88.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dual specificity protein kinase CLK2 | EC50 | = | 4.0 | nM | 8.4 | Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as subst... | - |
| Unchecked | EC50 | = | 10.0 | nM | 8.0 | Induction of chondrogenesis in human MSC assessed as incubated for 6 days by rho... | - |
| Dual specificity tyrosine-phosphorylation-regulated kinase 1A | EC50 | = | 54.0 | nM | 7.27 | Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as su... | - |
| Dual specificity protein kinase CLK3 | EC50 | = | 88.0 | nM | 7.06 | Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as subs... | - |
| Unchecked | EC50 | = | 3328.9 | nM | 5.48 | Effect on Wnt signaling pathway in human SW480 cells harbouring TCF/LEF lucifera... | - |
Data from ChEMBL 36 via Core Engine