Compound Detail
CHEMBL4436404
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C[C@H]1NC(=O)c2cc(-c3cccc4c(=O)n(CC5CC5)c(NC5(C)CC5)nc34)[nH]c21
Basic Information
| ChEMBL ID | CHEMBL4436404 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CBXHYUCLQVWOJZ-GFCCVEGCSA-N |
3
Targets
3
Activities
1
Assay Types
2
PK Parameters
5
Publications
0
Known Names
Molecular Properties
403.5
MW (Da)
3.57
ALogP
5
HBA
3
HBD
91.8
PSA (Ų)
0.61
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 10.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase pim-1 CHEMBL2147 | IC50 | 10.22 | 10.22 | 0.1 | 1 |
| Serine/threonine-protein kinase pim-2 CHEMBL4523 | IC50 | 9.92 | 9.92 | 0.1 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.68 | 7.68 | 21.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 52.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 87.0 | mL.min-1.g-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase pim-1 | IC50 | = | 0.06 | nM | 10.22 | Inhibition of full length recombinant PIM1 (unknown origin) assessed as reductio... | 30624936 |
| Serine/threonine-protein kinase pim-2 | IC50 | = | 0.12 | nM | 9.92 | Inhibition of full length recombinant PIM2 (unknown origin) assessed as reductio... | 30624936 |
| Unchecked | IC50 | = | 21.0 | nM | 7.68 | Inhibition of PIM1/PIM2/PIM3 in human KMS-12-BM cells assessed as reduction in B... | 30624936 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30624936 | 10.1021/acs.jmedchem.8b01733 | No relevant target | 3 |
| 30624936 | 10.1021/acs.jmedchem.8b01733 | ADMET | 2 |
| 30624936 | 10.1021/acs.jmedchem.8b01733 | Serine/threonine-protein kinase pim-1 | 1 |
| 30624936 | 10.1021/acs.jmedchem.8b01733 | Serine/threonine-protein kinase pim-2 | 1 |
| 30624936 | 10.1021/acs.jmedchem.8b01733 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine