Compound Detail
CHEMBL3651953
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C[C@@H]1C[C@H](N)C[C@H](c2ccncc2NC(=O)c2ccc(F)c(-c3ccccc3F)n2)C1
Basic Information
| ChEMBL ID | CHEMBL3651953 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ATNCLUHEGCYVPT-XHSDSOJGSA-N |
4
Targets
6
Activities
3
Assay Types
5
PK Parameters
7
Publications
0
Known Names
Molecular Properties
422.5
MW (Da)
4.91
ALogP
4
HBA
2
HBD
80.9
PSA (Ų)
0.63
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 1 meas. best 5.85
Ki 1 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase pim-1 CHEMBL2147 | IC50 | 9.0 | 7.425 | 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 | 8.4 | 8.4 | 4.0 | 1 |
| Serine/threonine-protein kinase pim-2 CHEMBL4523 | Ki | 8.4 | 8.4 | 4.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | EC50 | 5.85 | 5.85 | 1400.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 20.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 6.0 | mL.min-1.kg-1 | Homo sapiens |
| T1/2 | 1.533 | hr | Rattus norvegicus |
| T1/2 | 3.0 | hr | Homo sapiens |
| T1/2 | 3.0 | 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 | = | 4.0 | nM | 8.4 | ATP Depletion Assay: The activity of PIM1, PIM2, and PIM3 is measured using a lu... | - |
| Serine/threonine-protein kinase pim-2 | Ki | = | 4.0 | nM | 8.4 | Inhibition of PIM2 kinase (unknown origin) using NH2-AGAGRSRHSSYPAGT-OH as subst... | 26505898 |
| NON-PROTEIN TARGET | EC50 | = | 1400.0 | nM | 5.85 | Antiproliferative activity against luciferase expressing human KMS11 cells after... | 26505898 |
| Serine/threonine-protein kinase pim-1 | IC50 | = | 1400.0 | nM | 5.85 | Inhibition of N-terminal 6His-tagged human PIM-1 (29 to 313 residues) expressed ... | 38071792 |
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 |
| 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