Compound Detail
CHEMBL4455188
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Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CCC[C@H](NCC(F)F)CC1
Basic Information
| ChEMBL ID | CHEMBL4455188 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OGPYGXDCCOBKSO-LBPRGKRZSA-N |
3
Targets
4
Activities
2
Assay Types
2
PK Parameters
6
Publications
0
Known Names
Molecular Properties
511.6
MW (Da)
3.87
ALogP
8
HBA
3
HBD
101.1
PSA (Ų)
0.42
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 10.1
IC50 1 meas. best 5.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase pim-1 CHEMBL2147 | Ki | 10.1 | 10.1 | 0.1 | 1 |
| Serine/threonine-protein kinase pim-2 CHEMBL4523 | Ki | 8.22 | 8.22 | 6.0 | 1 |
| MM1.S CHEMBL4296471 | IC50 | 5.1 | 5.1 | 8000.0 | 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-1 | Ki | = | 0.08 | nM | 10.1 | Inhibition of recombinant human PIM1 using FAM-pimtide as substrate after 90 min... | 30715878 |
| Serine/threonine-protein kinase pim-2 | Ki | = | 6.0 | nM | 8.22 | Inhibition of recombinant human PIM2 using FAM-pimtide as substrate after 90 min... | 30715878 |
| MM1.S | IC50 | = | 8000.0 | nM | 5.1 | 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 | 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