Compound Detail
CHEMBL467591
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O=[N+]([O-])c1ccc(CNc2nc(NCc3cccc(C(F)(F)F)c3)nc3[nH]cnc23)cc1
Basic Information
| ChEMBL ID | CHEMBL467591 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DDSBPUYZPWNNGH-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
2
PK Parameters
9
Publications
0
Known Names
Molecular Properties
443.4
MW (Da)
4.50
ALogP
7
HBA
3
HBD
121.7
PSA (Ų)
0.28
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Inositol hexakisphosphate kinase 1 CHEMBL4523418 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
| Inositol hexakisphosphate kinase 2 CHEMBL4523488 | IC50 | 5.7 | 5.7 | 2000.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.99 | 4.99 | 10200.0 | 1 |
| Inositol hexakisphosphate kinase 3 CHEMBL4523431 | IC50 | 4.84 | 4.84 | 14500.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.15 | hr | Rattus norvegicus |
| T1/2 | 0.5333 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Inositol hexakisphosphate kinase 1 | IC50 | = | 1000.0 | nM | 6.0 | Inhibition of N-terminal 6His-MBP-tagged recombinant human IP6K1 expressed in Es... | 35467861 |
| Inositol hexakisphosphate kinase 2 | IC50 | = | 2000.0 | nM | 5.7 | Inhibition of N-terminal 6His-tagged/TEV cleavage site fused recombinant human I... | 35467861 |
| Unchecked | IC50 | = | 10200.0 | nM | 4.99 | Inhibition of inositol 1,4,5-triphosphate 3-kinase | 18393402 |
| Inositol hexakisphosphate kinase 3 | IC50 | = | 14500.0 | nM | 4.84 | Inhibition of N-terminal 6His-sumo-tagged recombinant human IP6K3 expressed in E... | 35467861 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31445853 | 10.1016/j.bmcl.2019.126628 | Inositol hexakisphosphate kinase 1 | 3 |
| 30624931 | 10.1021/acs.jmedchem.8b01593 | RAC-alpha serine/threonine-protein kinase | 2 |
| 31445853 | 10.1016/j.bmcl.2019.126628 | ADMET | 2 |
| 18393402 | 10.1021/jm0704090 | Unchecked | 1 |
| 18393402 | 10.1021/jm0704090 | Cyclin-dependent kinase 1/cyclin B1 | 1 |
| 31445853 | 10.1016/j.bmcl.2019.126628 | No relevant target | 1 |
| 35467861 | 10.1021/acs.jmedchem.2c00220 | Inositol hexakisphosphate kinase 1 | 1 |
| 35467861 | 10.1021/acs.jmedchem.2c00220 | Inositol hexakisphosphate kinase 2 | 1 |
| 35467861 | 10.1021/acs.jmedchem.2c00220 | Inositol hexakisphosphate kinase 3 | 1 |
Data from ChEMBL 36 via Core Engine