Compound Detail
CHEMBL2387465
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O=C(Nc1c[nH]c2ncc(-c3c(F)cccc3F)cc12)c1cnn2ccc(NC[C@H]3CCNC[C@@H]3F)nc12
Basic Information
| ChEMBL ID | CHEMBL2387465 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TWIFKBILIHXMMI-VLIAUNLRSA-N |
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
520.5
MW (Da)
4.16
ALogP
7
HBA
4
HBD
112.0
PSA (Ų)
0.27
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.82
Ki 3 meas. best 10.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase pim-3 CHEMBL5407 | Ki | 10.72 | 10.72 | 0.0 | 1 |
| Serine/threonine-protein kinase pim-2 CHEMBL4523 | Ki | 10.43 | 10.43 | 0.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 6.82 | 6.0733 | 150.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase pim-3 | Ki | = | 0.019 | nM | 10.72 | Inhibition of PIM3 (unknown origin) using FAM-pimtide as substrate after 90 mins... | 23623490 |
| Serine/threonine-protein kinase pim-2 | Ki | = | 0.037 | nM | 10.43 | Inhibition of PIM2 (unknown origin) using FAM-pimtide as substrate after 90 mins... | 23623490 |
| NON-PROTEIN TARGET | IC50 | = | 150.0 | nM | 6.82 | Cytotoxicity against mouse BA/F3 cells overexpressing Pim1 after 18 hrs by CellT... | 23623490 |
| NON-PROTEIN TARGET | IC50 | = | 430.0 | nM | 6.37 | Cytotoxicity against human MM1S cells after 72 hrs by CellTitre Glo assay | 23623490 |
| NON-PROTEIN TARGET | IC50 | = | 9400.0 | nM | 5.03 | 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