Compound Detail
CHEMBL3902148
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C[C@H]1NC(=O)c2cc(-c3c(F)ccc4c(=O)n(C)c(NC(C)(C)C)nc34)[nH]c21
Basic Information
| ChEMBL ID | CHEMBL3902148 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GTKNYUJNLDGSDF-SECBINFHSA-N |
3
Targets
6
Activities
1
Assay Types
7
PK Parameters
5
Publications
0
Known Names
Molecular Properties
383.4
MW (Da)
3.08
ALogP
5
HBA
3
HBD
91.8
PSA (Ų)
0.63
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 10.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase pim-1 CHEMBL2147 | IC50 | 10.92 | 10.6133 | 0.0 | 3 |
| Serine/threonine-protein kinase pim-2 CHEMBL4523 | IC50 | 10.92 | 10.46 | 0.0 | 2 |
| Serine/threonine-protein kinase PIM CHEMBL3559682 | IC50 | 7.58 | 7.58 | 26.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 16.0 | mL.min-1.g-1 | Rattus norvegicus |
| CL | 14.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 6.667 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 10.0 | % | Rattus norvegicus |
| Fu | 0.062 | - | Rattus norvegicus |
| Fu | - | - | Homo sapiens |
| T1/2 | 4.3 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase pim-1 | IC50 | = | 0.012 | nM | 10.92 | Homogeneous Time Resolved Fluorescence Assay (HTRF): The assay for the determina... | - |
| Serine/threonine-protein kinase pim-2 | IC50 | = | 0.012 | nM | 10.92 | Homogeneous Time Resolved Fluorescence Assay (HTRF): The assay for the determina... | - |
| Serine/threonine-protein kinase pim-1 | IC50 | = | 0.012 | nM | 10.92 | Homogeneous Time Resolved Fluorescence Assay (HTRF): The assay for the determina... | - |
| Serine/threonine-protein kinase pim-1 | IC50 | = | 0.1 | nM | 10.0 | Inhibition of full length recombinant Pim-1 (unknown origin) assessed as reducti... | 27285051 |
| Serine/threonine-protein kinase pim-2 | IC50 | = | 0.1 | nM | 10.0 | Inhibition of full length recombinant Pim-2 (unknown origin) assessed as reducti... | 27285051 |
| Serine/threonine-protein kinase PIM | IC50 | = | 26.0 | nM | 7.58 | Inhibition of pan Pim in human KMS-12-BM cells assessed as reduction in phosphor... | 27285051 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27285051 | 10.1021/acs.jmedchem.6b00610 | ADMET | 12 |
| 27285051 | 10.1021/acs.jmedchem.6b00610 | No relevant target | 2 |
| 27285051 | 10.1021/acs.jmedchem.6b00610 | Serine/threonine-protein kinase pim-1 | 1 |
| 27285051 | 10.1021/acs.jmedchem.6b00610 | Serine/threonine-protein kinase pim-2 | 1 |
| 27285051 | 10.1021/acs.jmedchem.6b00610 | Serine/threonine-protein kinase PIM | 1 |
Data from ChEMBL 36 via Core Engine