Compound Detail
CHEMBL2017329
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Basic Information
| ChEMBL ID | CHEMBL2017329 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HUUCRJKCBZDCKY-UHFFFAOYSA-N |
7
Targets
7
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
378.9
MW (Da)
5.03
ALogP
6
HBA
2
HBD
79.4
PSA (Ų)
0.46
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 5.7
IC50 3 meas. best 8.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase pim-1 CHEMBL2147 | IC50 | 8.1 | 8.1 | 8.0 | 1 |
| Serine/threonine-protein kinase pim-2 CHEMBL4523 | IC50 | 8.05 | 8.05 | 9.0 | 1 |
| Casein kinase II alpha/beta CHEMBL3038477 | IC50 | 7.41 | 7.41 | 39.0 | 1 |
| MDA-MB-231 CHEMBL400 | EC50 | 5.7 | 5.7 | 2000.0 | 1 |
| BXPC-3 CHEMBL614530 | EC50 | 5.55 | 5.55 | 2800.0 | 1 |
| MV4-11 CHEMBL613835 | EC50 | 5.33 | 5.33 | 4700.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | EC50 | 4.9 | 4.9 | 12600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase pim-1 | IC50 | = | 8.0 | nM | 8.1 | Inhibition of human recombinant Pim1 using RSRHSSYPAGT as substrate and 30 uM AT... | 22460033 |
| Serine/threonine-protein kinase pim-2 | IC50 | = | 9.0 | nM | 8.05 | Inhibition of human recombinant Pim2 using RSRHSSYPAGT as substrate and 5 uM ATP... | 22460033 |
| Casein kinase II alpha/beta | IC50 | = | 39.0 | nM | 7.41 | Inhibition of human recombinant CK2 (alphaalpha-betabeta) holoenzyme using RRRDD... | 22460033 |
| MDA-MB-231 | EC50 | = | 2000.0 | nM | 5.7 | Antiproliferative activity against human MDA-MB-231 cells after 48 hrs by alamar... | 22460033 |
| BXPC-3 | EC50 | = | 2800.0 | nM | 5.55 | Antiproliferative activity against human BxPC3 cells after 48 hrs by alamar blue... | 22460033 |
| MV4-11 | EC50 | = | 4700.0 | nM | 5.33 | Antiproliferative activity against human MV411 cells after 48 hrs by alamar blue... | 22460033 |
| NON-PROTEIN TARGET | EC50 | = | 12600.0 | nM | 4.9 | Antiproliferative activity against human SUM149PT cells after 48 hrs by alamar b... | 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