Compound Detail
CHEMBL2035629
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O=C(CCN1CCCCC1)Nc1ccc(-c2nc3c(oc4ccc(Br)cc43)c(=O)[nH]2)c(Cl)c1
Basic Information
| ChEMBL ID | CHEMBL2035629 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ORPOKTQAISYRIO-UHFFFAOYSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
529.8
MW (Da)
5.57
ALogP
5
HBA
2
HBD
91.2
PSA (Ų)
0.35
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase pim-1 CHEMBL2147 | IC50 | 8.52 | 8.52 | 3.0 | 2 |
| Serine/threonine-protein kinase pim-3 CHEMBL5407 | IC50 | 8.3 | 8.3 | 5.0 | 1 |
| Serine/threonine-protein kinase pim-2 CHEMBL4523 | IC50 | 7.17 | 7.17 | 68.0 | 1 |
| Casein kinase II alpha'/ beta CHEMBL3883328 | IC50 | 6.71 | 6.71 | 194.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase pim-1 | IC50 | = | 3.0 | nM | 8.52 | Inhibition of N-terminal His-tagged human PIM1 expressed in Escherichia coli usi... | 22542012 |
| Serine/threonine-protein kinase pim-1 | IC50 | = | 3.0 | nM | 8.52 | Inhibition of human recombinant PIM1 in presence of ATP by ELISA based spectroph... | 28760531 |
| Serine/threonine-protein kinase pim-3 | IC50 | = | 5.0 | nM | 8.3 | Inhibition of N-terminal His-tagged human PIM3 expressed in Escherichia coli usi... | 22542012 |
| Serine/threonine-protein kinase pim-2 | IC50 | = | 68.0 | nM | 7.17 | Inhibition of N-terminal His-tagged human PIM2 expressed in Escherichia coli usi... | 22542012 |
| Casein kinase II alpha'/ beta | IC50 | = | 194.0 | nM | 6.71 | Inhibition of N-terminal MBP-tagged human alpha2beta2 CK2 expressed in Escherich... | 22542012 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22542012 | 10.1016/j.bmcl.2012.04.025 | Serine/threonine-protein kinase pim-1 | 1 |
| 22542012 | 10.1016/j.bmcl.2012.04.025 | Serine/threonine-protein kinase pim-2 | 1 |
| 22542012 | 10.1016/j.bmcl.2012.04.025 | Serine/threonine-protein kinase pim-3 | 1 |
| 22542012 | 10.1016/j.bmcl.2012.04.025 | Casein kinase II alpha'/ beta | 1 |
| 22542012 | 10.1016/j.bmcl.2012.04.025 | MDCK | 1 |
| 28760531 | 10.1016/j.bmc.2017.07.036 | Serine/threonine-protein kinase pim-1 | 1 |
Data from ChEMBL 36 via Core Engine