Compound Detail
CHEMBL3919725
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C[C@H]1NC(=O)c2cc(-c3cccc4c(=O)n(C5CC5)c(NC(C)(C)C)nc34)[nH]c21
Basic Information
| ChEMBL ID | CHEMBL3919725 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VFYCNKMVBINXBE-LLVKDONJSA-N |
3
Targets
6
Activities
1
Assay Types
2
PK Parameters
5
Publications
0
Known Names
Molecular Properties
391.5
MW (Da)
3.74
ALogP
5
HBA
3
HBD
91.8
PSA (Ų)
0.63
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 10.23
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase pim-1 CHEMBL2147 | IC50 | 10.23 | 10.0767 | 0.1 | 3 |
| Serine/threonine-protein kinase pim-2 CHEMBL4523 | IC50 | 10.12 | 10.02 | 0.1 | 2 |
| Unchecked CHEMBL612545 | IC50 | 7.46 | 7.46 | 35.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 27.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 32.0 | mL.min-1.g-1 | 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 | = | 0.0586 | nM | 10.23 | Homogeneous Time Resolved Fluorescence Assay (HTRF): The assay for the determina... | - |
| Serine/threonine-protein kinase pim-1 | IC50 | = | 0.0586 | nM | 10.23 | Homogeneous Time Resolved Fluorescence Assay (HTRF): The assay for the determina... | - |
| Serine/threonine-protein kinase pim-2 | IC50 | = | 0.076 | nM | 10.12 | Homogeneous Time Resolved Fluorescence Assay (HTRF): The assay for the determina... | - |
| Serine/threonine-protein kinase pim-2 | IC50 | = | 0.12 | nM | 9.92 | Inhibition of full length recombinant PIM2 (unknown origin) assessed as reductio... | 30624936 |
| Serine/threonine-protein kinase pim-1 | IC50 | = | 0.17 | nM | 9.77 | Inhibition of full length recombinant PIM1 (unknown origin) assessed as reductio... | 30624936 |
| Unchecked | IC50 | = | 35.0 | nM | 7.46 | Inhibition of PIM1/PIM2/PIM3 in human KMS-12-BM cells assessed as reduction in B... | 30624936 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30624936 | 10.1021/acs.jmedchem.8b01733 | No relevant target | 3 |
| 30624936 | 10.1021/acs.jmedchem.8b01733 | ADMET | 2 |
| 30624936 | 10.1021/acs.jmedchem.8b01733 | Serine/threonine-protein kinase pim-1 | 1 |
| 30624936 | 10.1021/acs.jmedchem.8b01733 | Serine/threonine-protein kinase pim-2 | 1 |
| 30624936 | 10.1021/acs.jmedchem.8b01733 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine