Compound Detail
CHEMBL4459538
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CO[C@H]1C[C@H](N)CCN(c2c(NC(=O)c3nc(-c4c(F)cccc4F)sc3N)cnn2C)C1
Basic Information
| ChEMBL ID | CHEMBL4459538 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XCEBXSIYXWIQPP-NEPJUHHUSA-N |
3
Targets
4
Activities
2
Assay Types
2
PK Parameters
6
Publications
0
Known Names
Molecular Properties
477.5
MW (Da)
2.60
ALogP
9
HBA
3
HBD
124.3
PSA (Ų)
0.52
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 10.7
IC50 1 meas. best 8.1
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-2 CHEMBL4523 | Ki | 10.4 | 10.4 | 0.0 | 1 |
| MM1.S CHEMBL4296471 | IC50 | 8.1 | 8.1 | 8.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 2.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 3.0 | % | 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-2 | Ki | = | 0.04 | nM | 10.4 | Inhibition of recombinant human PIM2 using FAM-pimtide as substrate after 90 min... | 30715878 |
| MM1.S | IC50 | = | 8.0 | nM | 8.1 | Antiproliferative activity against human MM1S cells after 72 hrs by CellTiter-Gl... | 30715878 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30715878 | 10.1021/acs.jmedchem.8b01857 | ADMET | 3 |
| 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