Compound Detail
CHEMBL3290631
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CC1=CC(=O)N(Nc2nc(-c3cccs3)nc3scc(-c4cccc(OCCN5CCCCC5)c4)c23)C1=O.Cl
Basic Information
| ChEMBL ID | CHEMBL3290631 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SBXOZKDGWVQQCI-UHFFFAOYSA-N |
| Parent Compound | CHEMBL3305003 |
| Active Moiety | CHEMBL3305003 |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
545.7
MW (Da)
5.59
ALogP
9
HBA
1
HBD
87.7
PSA (Ų)
0.29
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.88
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974 | IC50 | 6.88 | 6.88 | 133.0 | 1 |
| RAW264.7 CHEMBL612557 | IC50 | 5.67 | 5.605 | 2150.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Receptor-type tyrosine-protein kinase FLT3 | IC50 | = | 133.0 | nM | 6.88 | Inhibition of FLT3 kinase (unknown origin) | 24813730 |
| RAW264.7 | IC50 | = | 2150.0 | nM | 5.67 | Antiinflammatory activity against mouse RAW264.7 cells assessed as reduction of ... | 24813730 |
| RAW264.7 | IC50 | = | 2920.0 | nM | 5.54 | Antiinflammatory activity against mouse RAW264.7 cells assessed as reduction of ... | 24813730 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24813730 | 10.1016/j.bmcl.2014.04.058 | Inhibitor of nuclear factor kappa-B kinase subunit beta | 3 |
| 24813730 | 10.1016/j.bmcl.2014.04.058 | RAW264.7 | 2 |
| 24813730 | 10.1016/j.bmcl.2014.04.058 | Receptor-type tyrosine-protein kinase FLT3 | 2 |
| 24813730 | 10.1016/j.bmcl.2014.04.058 | Mitogen-activated protein kinase 12 | 1 |
| 24813730 | 10.1016/j.bmcl.2014.04.058 | Tyrosine-protein kinase Lck | 1 |
| 24813730 | 10.1016/j.bmcl.2014.04.058 | Mitogen-activated protein kinase 8 | 1 |
| 24813730 | 10.1016/j.bmcl.2014.04.058 | Tyrosine-protein kinase JAK1 | 1 |
| 24813730 | 10.1016/j.bmcl.2014.04.058 | Inhibitor of nuclear factor kappa-B kinase subunit alpha | 1 |
| 24813730 | 10.1016/j.bmcl.2014.04.058 | Tyrosine-protein kinase BTK | 1 |
| 24813730 | 10.1016/j.bmcl.2014.04.058 | Non-receptor tyrosine-protein kinase TYK2 | 1 |
| 24813730 | 10.1016/j.bmcl.2014.04.058 | Mitogen-activated protein kinase 13 | 1 |
| 24813730 | 10.1016/j.bmcl.2014.04.058 | Tyrosine-protein kinase Lyn | 1 |
| 24813730 | 10.1016/j.bmcl.2014.04.058 | Mitogen-activated protein kinase 11 | 1 |
| 24813730 | 10.1016/j.bmcl.2014.04.058 | Mitogen-activated protein kinase 14 | 1 |
| 24813730 | 10.1016/j.bmcl.2014.04.058 | Rho-associated protein kinase 2 | 1 |
| 24813730 | 10.1016/j.bmcl.2014.04.058 | Unchecked | 1 |
| 24813730 | 10.1016/j.bmcl.2014.04.058 | Ribosomal protein S6 kinase alpha-5 | 1 |
| 24813730 | 10.1016/j.bmcl.2014.04.058 | Dual specificity mitogen-activated protein kinase kinase 7 | 1 |
| 24813730 | 10.1016/j.bmcl.2014.04.058 | Dual specificity mitogen-activated protein kinase kinase 6 | 1 |
| 24813730 | 10.1016/j.bmcl.2014.04.058 | Dual specificity mitogen-activated protein kinase kinase 4 | 1 |
Data from ChEMBL 36 via Core Engine