Compound Detail
CHEMBL4587596
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Basic Information
| ChEMBL ID | CHEMBL4587596 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YIZTXYBSHMFWTH-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
12
PK Parameters
5
Publications
0
Known Names
Molecular Properties
367.4
MW (Da)
3.57
ALogP
4
HBA
3
HBD
82.7
PSA (Ų)
0.65
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase pim-1 CHEMBL2147 | IC50 | 9.52 | 9.52 | 0.3 | 1 |
| Serine/threonine-protein kinase pim-2 CHEMBL4523 | IC50 | 9.52 | 9.52 | 0.3 | 1 |
| Serine/threonine-protein kinase PIM CHEMBL3559682 | IC50 | 7.64 | 7.64 | 23.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 189.0 | mL.min-1.g-1 | Rattus norvegicus |
| CL | 66.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 6.667 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 203.0 | mL.min-1.g-1 | Canis lupus familiaris |
| CL | 56.67 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 943.33 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 391.67 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 37.0 | % | Rattus norvegicus |
| Fu | 0.017 | - | Rattus norvegicus |
| Fu | 0.06 | - | Canis lupus familiaris |
| T1/2 | 3.5 | hr | Rattus norvegicus |
| T1/2 | 0.6 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase pim-1 | IC50 | = | 0.3 | nM | 9.52 | Inhibition of full length recombinant Pim-1 (unknown origin) assessed as reducti... | 27285051 |
| Serine/threonine-protein kinase pim-2 | IC50 | = | 0.3 | nM | 9.52 | Inhibition of full length recombinant Pim-2 (unknown origin) assessed as reducti... | 27285051 |
| Serine/threonine-protein kinase PIM | IC50 | = | 23.0 | nM | 7.64 | Inhibition of pan Pim in human KMS-12-BM cells assessed as reduction in phosphor... | 27285051 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27285051 | 10.1021/acs.jmedchem.6b00610 | ADMET | 18 |
| 27285051 | 10.1021/acs.jmedchem.6b00610 | Serine/threonine-protein kinase pim-1 | 1 |
| 27285051 | 10.1021/acs.jmedchem.6b00610 | Serine/threonine-protein kinase pim-2 | 1 |
| 27285051 | 10.1021/acs.jmedchem.6b00610 | Serine/threonine-protein kinase PIM | 1 |
| 27285051 | 10.1021/acs.jmedchem.6b00610 | KMS-12-BM | 1 |
Data from ChEMBL 36 via Core Engine