Compound Detail
CHEMBL4754511
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CC(C)Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6cc(F)cc(NCCN(C)C)c6)cncc5[nH]4)c3n2)c1
Basic Information
| ChEMBL ID | CHEMBL4754511 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KPHQDQVOFAGGDK-UHFFFAOYSA-N |
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
550.6
MW (Da)
5.56
ALogP
8
HBA
4
HBD
123.3
PSA (Ų)
0.18
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 6 meas. best 9.0
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 | 8.05 | 8.05 | 9.0 | 1 |
| Dual specificity protein kinase CLK3 CHEMBL4226 | EC50 | 7.6 | 7.6 | 25.0 | 1 |
| Unchecked CHEMBL612545 | EC50 | 6.52 | 5.94 | 300.0 | 3 |
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 | = | 9.0 | nM | 8.05 | Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as su... | - |
| Dual specificity protein kinase CLK3 | EC50 | = | 25.0 | nM | 7.6 | Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as subs... | - |
| Unchecked | EC50 | = | 300.0 | nM | 6.52 | Induction of chondrogenesis in human MSC assessed as incubated for 6 days by rho... | - |
| Unchecked | EC50 | = | 1661.3 | nM | 5.78 | 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