Compound Detail
CHEMBL2017347
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Basic Information
| ChEMBL ID | CHEMBL2017347 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HSBXTJAEFSRBOW-UHFFFAOYSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
361.4
MW (Da)
5.12
ALogP
5
HBA
2
HBD
66.5
PSA (Ų)
0.47
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.4
EC50 1 meas. best 5.18
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase pim-1 CHEMBL2147 | IC50 | 8.4 | 8.4 | 4.0 | 1 |
| Casein kinase II alpha/beta CHEMBL3038477 | IC50 | 8.15 | 8.15 | 7.0 | 1 |
| Serine/threonine-protein kinase pim-2 CHEMBL4523 | IC50 | 8.15 | 8.15 | 7.0 | 1 |
| MDA-MB-231 CHEMBL400 | EC50 | 5.18 | 5.18 | 6600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase pim-1 | IC50 | = | 4.0 | nM | 8.4 | Inhibition of human recombinant Pim1 using RSRHSSYPAGT as substrate and 30 uM AT... | 22460033 |
| Serine/threonine-protein kinase pim-2 | IC50 | = | 7.0 | nM | 8.15 | Inhibition of human recombinant Pim2 using RSRHSSYPAGT as substrate and 5 uM ATP... | 22460033 |
| Casein kinase II alpha/beta | IC50 | = | 7.0 | nM | 8.15 | Inhibition of human recombinant CK2 (alphaalpha-betabeta) holoenzyme using RRRDD... | 22460033 |
| MDA-MB-231 | EC50 | = | 6600.0 | nM | 5.18 | Antiproliferative activity against human MDA-MB-231 cells after 48 hrs by alamar... | 22460033 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22460033 | 10.1016/j.bmcl.2012.02.099 | Serine/threonine-protein kinase pim-1 | 1 |
| 22460033 | 10.1016/j.bmcl.2012.02.099 | Serine/threonine-protein kinase pim-2 | 1 |
| 22460033 | 10.1016/j.bmcl.2012.02.099 | Casein kinase II alpha/beta | 1 |
| 22460033 | 10.1016/j.bmcl.2012.02.099 | BXPC-3 | 1 |
| 22460033 | 10.1016/j.bmcl.2012.02.099 | NON-PROTEIN TARGET | 1 |
| 22460033 | 10.1016/j.bmcl.2012.02.099 | K562 | 1 |
| 22460033 | 10.1016/j.bmcl.2012.02.099 | MDA-MB-231 | 1 |
| 22460033 | 10.1016/j.bmcl.2012.02.099 | MV4-11 | 1 |
Data from ChEMBL 36 via Core Engine