Compound Detail
CHEMBL4449930
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Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CCC[C@H](NCC(F)(F)F)CC1
Basic Information
| ChEMBL ID | CHEMBL4449930 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QHOGQRUUXZIZIW-LBPRGKRZSA-N |
3
Targets
3
Activities
1
Assay Types
2
PK Parameters
6
Publications
0
Known Names
Molecular Properties
529.5
MW (Da)
4.17
ALogP
8
HBA
3
HBD
101.1
PSA (Ų)
0.41
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 10.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase pim-3 CHEMBL5407 | Ki | 10.7 | 10.7 | 0.0 | 1 |
| Serine/threonine-protein kinase pim-1 CHEMBL2147 | Ki | 9.7 | 9.7 | 0.2 | 1 |
| Serine/threonine-protein kinase pim-2 CHEMBL4523 | Ki | 8.05 | 8.05 | 9.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | - | - | Rattus norvegicus |
| F | - | % | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase pim-3 | Ki | = | 0.02 | nM | 10.7 | Inhibition of recombinant human PIM3 using FAM-pimtide as substrate after 90 min... | 30715878 |
| Serine/threonine-protein kinase pim-1 | Ki | = | 0.2 | nM | 9.7 | Inhibition of recombinant human PIM1 using FAM-pimtide as substrate after 90 min... | 30715878 |
| Serine/threonine-protein kinase pim-2 | Ki | = | 9.0 | nM | 8.05 | Inhibition of recombinant human PIM2 using FAM-pimtide as substrate after 90 min... | 30715878 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30715878 | 10.1021/acs.jmedchem.8b01857 | ADMET | 5 |
| 30715878 | 10.1021/acs.jmedchem.8b01857 | Serine/threonine-protein kinase pim-1 | 1 |
| 30715878 | 10.1021/acs.jmedchem.8b01857 | Serine/threonine-protein kinase pim-2 | 1 |
| 30715878 | 10.1021/acs.jmedchem.8b01857 | Serine/threonine-protein kinase pim-3 | 1 |
| 30715878 | 10.1021/acs.jmedchem.8b01857 | MM1.S | 1 |
| 30715878 | 10.1021/acs.jmedchem.8b01857 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine