Compound Detail
CHEMBL3105022
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C[C@H]1CN(c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C[C@@H](N)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL3105022 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ODZZYKUYGVLOTQ-ONJZCGHCSA-N |
6
Targets
10
Activities
3
Assay Types
11
PK Parameters
20
Publications
0
Known Names
Molecular Properties
457.5
MW (Da)
2.96
ALogP
6
HBA
3
HBD
104.4
PSA (Ų)
0.56
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 3 meas. best 7.77
Ki 3 meas.
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase pim-1 CHEMBL2147 | IC50 | 9.0 | 8.35 | 1.0 | 2 |
| Serine/threonine-protein kinase pim-2 CHEMBL4523 | IC50 | 9.0 | 9.0 | 1.0 | 1 |
| Serine/threonine-protein kinase pim-3 CHEMBL5407 | IC50 | 9.0 | 9.0 | 1.0 | 1 |
| KMS-11 CHEMBL4296454 | EC50 | 7.77 | 7.77 | 17.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | EC50 | 7.7 | 7.7 | 20.0 | 1 |
| Unchecked CHEMBL612545 | EC50 | 7.52 | 7.52 | 30.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 13.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 25.0 | mL.min-1.kg-1 | Mus musculus |
| CL | 49.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 16.0 | mL.min-1.kg-1 | Homo sapiens |
| CL | 198.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 60.0 | mL.min-1.kg-1 | Homo sapiens |
| F | 44.0 | % | Rattus norvegicus |
| F | 55.0 | % | Mus musculus |
| T1/2 | 0.1167 | hr | Rattus norvegicus |
| T1/2 | 0.3833 | hr | Homo sapiens |
| T1/2 | 0.3833 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase pim-2 | 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 | = | 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-1 | IC50 | = | 1.0 | nM | 9.0 | ATP Depletion Assay: The activity of PIM1, PIM2, and PIM3 is measured using a lu... | - |
| KMS-11 | EC50 | = | 17.0 | nM | 7.77 | Antiproliferative activity against human KMS-11 cells expressing firefly lucifer... | 33258605 |
| NON-PROTEIN TARGET | EC50 | = | 20.0 | nM | 7.7 | Antiproliferative activity against luciferase expressing human KMS11 cells after... | 26505898 |
| Serine/threonine-protein kinase pim-1 | IC50 | = | 20.0 | nM | 7.7 | Inhibition of N-terminal 6His-tagged human PIM-1 (29 to 313 residues) expressed ... | 38071792 |
| Unchecked | EC50 | = | 30.0 | nM | 7.52 | Inhibition of PIM kinase in luciferase expressing human KMS11 cells assessed as ... | 26505898 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33258605 | 10.1021/acs.jmedchem.0c01279 | ADMET | 6 |
| 26505898 | 10.1021/acs.jmedchem.5b01275 | Liver microsome | 6 |
| 24900629 | 10.1021/ml400307j | Mus musculus | 4 |
| 24900629 | 10.1021/ml400307j | Rattus norvegicus | 3 |
| 24900629 | 10.1021/ml400307j | NON-PROTEIN TARGET | 2 |
| 26995528 | 10.1016/j.bmcl.2016.03.037 | Liver microsome | 2 |
| 24900629 | 10.1021/ml400307j | Serine/threonine-protein kinase pim-1 | 1 |
| 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 |
| 24900629 | 10.1021/ml400307j | Serine/threonine-protein kinase pim-2 | 1 |
| 26995528 | 10.1016/j.bmcl.2016.03.037 | Serine/threonine-protein kinase pim-1 | 1 |
| 26995528 | 10.1016/j.bmcl.2016.03.037 | Serine/threonine-protein kinase pim-2 | 1 |
| 26995528 | 10.1016/j.bmcl.2016.03.037 | Serine/threonine-protein kinase pim-3 | 1 |
| 24900629 | 10.1021/ml400307j | Serine/threonine-protein kinase pim-3 | 1 |
| 33258605 | 10.1021/acs.jmedchem.0c01279 | Serine/threonine-protein kinase pim-1 | 1 |
| 33258605 | 10.1021/acs.jmedchem.0c01279 | Serine/threonine-protein kinase pim-2 | 1 |
| 38071792 | 10.1016/j.ejmech.2023.116016 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine