Compound Detail
CHEMBL4467003
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c1ccc(OCCN2CCOc3c2cnn2c(-c4ccc5cccc(NCC6CCNCC6)c5n4)nnc32)cc1
Basic Information
| ChEMBL ID | CHEMBL4467003 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VCOMCNXJZDHONQ-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
536.6
MW (Da)
4.03
ALogP
10
HBA
2
HBD
101.7
PSA (Ų)
0.30
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.77
EC50 1 meas. best 5.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase pim-1 CHEMBL2147 | IC50 | 7.77 | 7.77 | 17.0 | 1 |
| Serine/threonine-protein kinase pim-3 CHEMBL5407 | IC50 | 6.85 | 6.85 | 140.0 | 1 |
| Serine/threonine-protein kinase pim-1 CHEMBL2147 | EC50 | 5.7 | 5.7 | 2020.0 | 1 |
| Serine/threonine-protein kinase pim-2 CHEMBL4523 | IC50 | 5.33 | 5.33 | 4690.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase pim-1 | IC50 | = | 17.0 | nM | 7.77 | Inhibition of His tagged human recombinant PIM1 using PIM tide (ARKRRRHPSGPPTA) ... | 30802730 |
| Serine/threonine-protein kinase pim-3 | IC50 | = | 140.0 | nM | 6.85 | Inhibition of N-terminal 6-His tagged human recombinant PIM3 using PIM tide (ARK... | 30802730 |
| Serine/threonine-protein kinase pim-1 | EC50 | = | 2020.0 | nM | 5.7 | Inhibition of PIM1 in human NCI-H1299 cells assessed as reduction in BAD phospho... | 30802730 |
| Serine/threonine-protein kinase pim-2 | IC50 | = | 4690.0 | nM | 5.33 | Inhibition of His tagged human recombinant PIM2 using PIM tide (ARKRRRHPSGPPTA) ... | 30802730 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30802730 | 10.1016/j.ejmech.2019.02.022 | Serine/threonine-protein kinase pim-1 | 3 |
| 30802730 | 10.1016/j.ejmech.2019.02.022 | Serine/threonine-protein kinase pim-2 | 1 |
| 30802730 | 10.1016/j.ejmech.2019.02.022 | Serine/threonine-protein kinase pim-3 | 1 |
Data from ChEMBL 36 via Core Engine