Compound Detail
CHEMBL323994
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Basic Information
| ChEMBL ID | CHEMBL323994 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IQNTXIMXKCURDC-YBEGLDIGSA-N |
5
Targets
7
Activities
1
Assay Types
3
PK Parameters
9
Publications
0
Known Names
Molecular Properties
287.3
MW (Da)
3.57
ALogP
2
HBA
2
HBD
57.8
PSA (Ų)
0.71
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 7.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK3 CHEMBL2148 | IC50 | 7.57 | 7.495 | 27.0 | 2 |
| T-cell CHEMBL614309 | IC50 | 6.6 | 6.6 | 250.0 | 1 |
| TF-1 CHEMBL612552 | IC50 | 6.3 | 6.26 | 500.0 | 2 |
| Tyrosine-protein kinase JAK2 CHEMBL2971 | IC50 | 6.22 | 6.22 | 600.0 | 1 |
| CTLL CHEMBL614565 | IC50 | 6.12 | 6.12 | 760.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 7686.0 | ng.hr.mL-1 | - |
| T1/2 | 3.0 | hr | - |
| Tmax | 0.5 | hr | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK3 | IC50 | = | 27.0 | nM | 7.57 | Inhibitory activity against Janus Kinase 3 protein tyrosine kinase. | 12941344 |
| Tyrosine-protein kinase JAK3 | IC50 | = | 38.0 | nM | 7.42 | Inhibition of JAK3 | 16934457 |
| T-cell | IC50 | = | 250.0 | nM | 6.6 | Inhibitory activity against IL-2 induced proliferation of human T-cells | 12941344 |
| TF-1 | IC50 | = | 500.0 | nM | 6.3 | Inhibition of IL3-induced proliferation of TF1 cells | 16934457 |
| Tyrosine-protein kinase JAK2 | IC50 | = | 600.0 | nM | 6.22 | Inhibition of JAK2 | 16934457 |
| TF-1 | IC50 | = | 600.0 | nM | 6.22 | Inhibition of IL4-induced proliferation of TF1 cells | 16934457 |
| CTLL | IC50 | = | 760.0 | nM | 6.12 | Inhibitory activity against IL-2 induced proliferation of mouse CTLL cells | 12941344 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12941344 | 10.1016/s0960-894x(03)00657-7 | ADMET | 4 |
| 12941344 | 10.1016/s0960-894x(03)00657-7 | Tyrosine-protein kinase JAK3 | 2 |
| 16934457 | 10.1016/j.bmcl.2006.08.022 | Unchecked | 2 |
| 16934457 | 10.1016/j.bmcl.2006.08.022 | TF-1 | 2 |
| 12941344 | 10.1016/s0960-894x(03)00657-7 | Unchecked | 1 |
| 12941344 | 10.1016/s0960-894x(03)00657-7 | CTLL | 1 |
| 12941344 | 10.1016/s0960-894x(03)00657-7 | T-cell | 1 |
| 16934457 | 10.1016/j.bmcl.2006.08.022 | Tyrosine-protein kinase JAK3 | 1 |
| 16934457 | 10.1016/j.bmcl.2006.08.022 | Tyrosine-protein kinase JAK2 | 1 |
Data from ChEMBL 36 via Core Engine