Compound Detail
CHEMBL2387471
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O=C(Nc1c[nH]c2ncc(-c3c(F)cccc3F)cc12)c1cnn2ccc(NCC3CCNCC3)nc12
Basic Information
| ChEMBL ID | CHEMBL2387471 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VKNMCBUJJJKJQM-UHFFFAOYSA-N |
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
502.5
MW (Da)
4.21
ALogP
7
HBA
4
HBD
112.0
PSA (Ų)
0.28
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.92
Ki 3 meas. best 10.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase pim-3 CHEMBL5407 | Ki | 10.66 | 10.66 | 0.0 | 1 |
| Serine/threonine-protein kinase pim-2 CHEMBL4523 | Ki | 10.12 | 10.12 | 0.1 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.92 | 5.25 | 1200.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase pim-3 | Ki | = | 0.022 | nM | 10.66 | Inhibition of PIM3 (unknown origin) using FAM-pimtide as substrate after 90 mins... | 23623490 |
| Serine/threonine-protein kinase pim-2 | Ki | = | 0.076 | nM | 10.12 | Inhibition of PIM2 (unknown origin) using FAM-pimtide as substrate after 90 mins... | 23623490 |
| NON-PROTEIN TARGET | IC50 | = | 1200.0 | nM | 5.92 | Cytotoxicity against mouse BA/F3 cells overexpressing Pim1 after 18 hrs by CellT... | 23623490 |
| NON-PROTEIN TARGET | IC50 | = | 7400.0 | nM | 5.13 | Cytotoxicity against human MM1S cells after 72 hrs by CellTitre Glo assay | 23623490 |
| NON-PROTEIN TARGET | IC50 | = | 20000.0 | nM | 4.7 | Cytotoxicity against mouse BA/F3 cells expressing wild type IL3 after 18 hrs by ... | 23623490 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23623490 | 10.1016/j.bmcl.2013.04.020 | NON-PROTEIN TARGET | 3 |
| 23623490 | 10.1016/j.bmcl.2013.04.020 | BaF3 | 1 |
| 23623490 | 10.1016/j.bmcl.2013.04.020 | Serine/threonine-protein kinase pim-3 | 1 |
| 23623490 | 10.1016/j.bmcl.2013.04.020 | Serine/threonine-protein kinase pim-2 | 1 |
| 23623490 | 10.1016/j.bmcl.2013.04.020 | Serine/threonine-protein kinase pim-1 | 1 |
Data from ChEMBL 36 via Core Engine