Compound Detail
CHEMBL4740064
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CN(C)Cc1cncc(-c2cnc3[nH]nc(-c4nc5c(-c6cccc(F)c6)cncc5[nH]4)c3c2)c1
Basic Information
| ChEMBL ID | CHEMBL4740064 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YBBUGSYNPXTSGW-UHFFFAOYSA-N |
4
Targets
7
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
464.5
MW (Da)
4.83
ALogP
6
HBA
2
HBD
99.3
PSA (Ų)
0.38
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 5 meas. best 9.0
IC50 2 meas. best 7.89
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 | 8.3 | 8.3 | 5.0 | 1 |
| Dual specificity protein kinase CLK3 CHEMBL4226 | EC50 | 8.15 | 8.15 | 7.0 | 1 |
| Unchecked CHEMBL612545 | EC50 | 7.89 | 7.705 | 13.0 | 2 |
| Unchecked CHEMBL612545 | IC50 | 7.89 | 7.125 | 13.0 | 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 | = | 5.0 | nM | 8.3 | Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as su... | - |
| Dual specificity protein kinase CLK3 | EC50 | = | 7.0 | nM | 8.15 | Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as subs... | - |
| Unchecked | EC50 | = | 13.0 | nM | 7.89 | Effect on Wnt signaling pathway in human SW480 cells harbouring TCF/LEF lucifera... | - |
| Unchecked | IC50 | = | 13.0 | nM | 7.89 | Wnt APC Inhibition Assay: Reporter cell lines can be generated by stably transdu... | - |
| Unchecked | EC50 | = | 30.0 | nM | 7.52 | Induction of chondrogenesis in human MSC assessed as incubated for 6 days by rho... | - |
| Unchecked | IC50 | = | 440.0 | nM | 6.36 | Idiopathic Pulmonary Fibrosis (IPF) Primary Screening Assay: Compounds of Formul... | - |
Data from ChEMBL 36 via Core Engine