Compound Detail
CHEMBL3978766
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Basic Information
| ChEMBL ID | CHEMBL3978766 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ADHFWXANXDIZPQ-UHFFFAOYSA-N |
4
Targets
6
Activities
2
Assay Types
4
PK Parameters
8
Publications
0
Known Names
Molecular Properties
386.5
MW (Da)
2.59
ALogP
7
HBA
2
HBD
95.5
PSA (Ų)
0.56
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 10.72
IC50 1 meas. best 6.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase pim-1 CHEMBL2147 | Ki | 10.72 | 10.7133 | 0.0 | 3 |
| Serine/threonine-protein kinase pim-3 CHEMBL5407 | Ki | 10.4 | 10.4 | 0.0 | 1 |
| Serine/threonine-protein kinase pim-2 CHEMBL4523 | Ki | 9.96 | 9.96 | 0.1 | 1 |
| MM1.S CHEMBL4296471 | IC50 | 6.66 | 6.66 | 220.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 35.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 33.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 65.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 1.3 | % | 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 | = | 0.019 | nM | 10.72 | PIM Kinase Binding Activity Assay: PIM-1, PIM-2, and PIM-3 enzymes were generate... | - |
| Serine/threonine-protein kinase pim-1 | Ki | = | 0.019 | nM | 10.72 | PIM Kinase Binding Activity Assay: PIM-1, PIM-2, and PIM-3 enzymes were generate... | - |
| Serine/threonine-protein kinase pim-1 | Ki | = | 0.02 | nM | 10.7 | Inhibition of PIM1 (unknown origin) using 5FAM-ARKRRRHPSGPPTA as substrate after... | 28445037 |
| Serine/threonine-protein kinase pim-3 | Ki | = | 0.04 | nM | 10.4 | Inhibition of PIM3 (unknown origin) using 5FAM-ARKRRRHPSGPPTA as substrate after... | 28445037 |
| Serine/threonine-protein kinase pim-2 | Ki | = | 0.11 | nM | 9.96 | Inhibition of PIM2 (unknown origin) using 5FAM-ARKRRRHPSGPPTA as substrate after... | 28445037 |
| MM1.S | IC50 | = | 220.0 | nM | 6.66 | Antiproliferative activity against human MM1S cells after 72 hrs by CellTiter-Gl... | 28445037 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28445037 | 10.1021/acs.jmedchem.7b00418 | ADMET | 7 |
| 28445037 | 10.1021/acs.jmedchem.7b00418 | Rattus norvegicus | 2 |
| 28445037 | 10.1021/acs.jmedchem.7b00418 | Liver | 1 |
| 28445037 | 10.1021/acs.jmedchem.7b00418 | No relevant target | 1 |
| 28445037 | 10.1021/acs.jmedchem.7b00418 | Serine/threonine-protein kinase pim-1 | 1 |
| 28445037 | 10.1021/acs.jmedchem.7b00418 | Serine/threonine-protein kinase pim-2 | 1 |
| 28445037 | 10.1021/acs.jmedchem.7b00418 | Serine/threonine-protein kinase pim-3 | 1 |
| 28445037 | 10.1021/acs.jmedchem.7b00418 | MM1.S | 1 |
Data from ChEMBL 36 via Core Engine