Compound Detail
CHEMBL3651946
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C[C@H]1C[C@@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C[C@@H](N)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL3651946 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HIRGJKYVLHTQTI-NBDAELCASA-N |
5
Targets
6
Activities
2
Assay Types
5
PK Parameters
8
Publications
0
Known Names
Molecular Properties
456.5
MW (Da)
4.01
ALogP
5
HBA
3
HBD
101.1
PSA (Ų)
0.55
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.0
EC50 2 meas. best 6.39
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase pim-1 CHEMBL2147 | IC50 | 9.0 | 7.695 | 1.0 | 2 |
| Serine/threonine-protein kinase pim-3 CHEMBL5407 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
| Serine/threonine-protein kinase pim-2 CHEMBL4523 | IC50 | 8.52 | 8.52 | 3.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | EC50 | 6.39 | 6.39 | 410.0 | 1 |
| Unchecked CHEMBL612545 | EC50 | 6.04 | 6.04 | 910.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 20.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 10.0 | mL.min-1.kg-1 | Homo sapiens |
| T1/2 | 1.533 | hr | Rattus norvegicus |
| T1/2 | 1.5 | hr | Homo sapiens |
| T1/2 | 1.5 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase pim-1 | IC50 | = | 1.0 | nM | 9.0 | ATP Depletion Assay: The activity of PIM1, PIM2, and PIM3 is measured using a lu... | - |
| Serine/threonine-protein kinase pim-3 | IC50 | = | 2.0 | nM | 8.7 | ATP Depletion Assay: The activity of PIM1, PIM2, and PIM3 is measured using a lu... | - |
| Serine/threonine-protein kinase pim-2 | IC50 | = | 3.0 | nM | 8.52 | ATP Depletion Assay: The activity of PIM1, PIM2, and PIM3 is measured using a lu... | - |
| NON-PROTEIN TARGET | EC50 | = | 410.0 | nM | 6.39 | Antiproliferative activity against luciferase expressing human KMS11 cells after... | 26505898 |
| Serine/threonine-protein kinase pim-1 | IC50 | = | 410.0 | nM | 6.39 | Inhibition of N-terminal 6His-tagged human PIM-1 (29 to 313 residues) expressed ... | 38071792 |
| Unchecked | EC50 | = | 910.0 | nM | 6.04 | Inhibition of PIM kinase in luciferase expressing human KMS11 cells assessed as ... | 26505898 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26505898 | 10.1021/acs.jmedchem.5b01275 | Liver microsome | 6 |
| 26505898 | 10.1021/acs.jmedchem.5b01275 | Serine/threonine-protein kinase pim-1 | 1 |
| 26505898 | 10.1021/acs.jmedchem.5b01275 | Serine/threonine-protein kinase pim-2 | 1 |
| 26505898 | 10.1021/acs.jmedchem.5b01275 | Serine/threonine-protein kinase pim-3 | 1 |
| 26505898 | 10.1021/acs.jmedchem.5b01275 | NON-PROTEIN TARGET | 1 |
| 26505898 | 10.1021/acs.jmedchem.5b01275 | Unchecked | 1 |
| 38071792 | 10.1016/j.ejmech.2023.116016 | Serine/threonine-protein kinase pim-1 | 1 |
| 38071792 | 10.1016/j.ejmech.2023.116016 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine