Compound Detail
CHEMBL3582134
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C/C1=C\CC[C@@]2(C)O[C@H]2[C@H]2OC(=O)[C@@H](CN(C)C)[C@@H]2CC1
Basic Information
| ChEMBL ID | CHEMBL3582134 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UJNSFDHVIBGEJZ-ONGJMVGKSA-N |
3
Targets
6
Activities
2
Assay Types
3
PK Parameters
9
Publications
0
Known Names
Molecular Properties
293.4
MW (Da)
2.38
ALogP
4
HBA
0
HBD
42.1
PSA (Ų)
0.45
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 5.16
IC50 3 meas. best 5.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.46 | 5.31 | 3500.0 | 2 |
| Unchecked CHEMBL612545 | EC50 | 5.16 | 5.07 | 6900.0 | 3 |
| U-87 MG CHEMBL614247 | IC50 | 5.06 | 5.06 | 8800.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| F | 70.0 | % | Canis lupus familiaris |
| F | 70.0 | % | Mus musculus |
| T1/2 | 0.63 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 3500.0 | nM | 5.46 | Cytotoxicity against human GBM6 cells assessed as cell viability after 48 hrs by... | 25978958 |
| Unchecked | EC50 | = | 6900.0 | nM | 5.16 | Antileukemic activity against human M9-ENL1 cells assessed as reduction in cell ... | 30121494 |
| NON-PROTEIN TARGET | IC50 | = | 6900.0 | nM | 5.16 | Cytotoxicity against human GL261-GFP-Luc cells assessed as cell viability after ... | 25978958 |
| Unchecked | EC50 | = | 8200.0 | nM | 5.09 | Antileukemic activity against human AML02 cells assessed as reduction in cell vi... | 30121494 |
| U-87 MG | IC50 | = | 8800.0 | nM | 5.06 | Cytotoxicity against human U87MG cells assessed as cell viability after 48 hrs b... | 25978958 |
| Unchecked | EC50 | = | 11000.0 | nM | 4.96 | Antileukemic activity against human AML01 cells assessed as reduction in cell vi... | 30121494 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25978958 | 10.1016/j.bmcl.2015.04.058 | Nucleic Acid | 6 |
| 25978958 | 10.1016/j.bmcl.2015.04.058 | Mus musculus | 4 |
| 25978958 | 10.1016/j.bmcl.2015.04.058 | Brain | 4 |
| 25978958 | 10.1016/j.bmcl.2015.04.058 | Plasma | 4 |
| 25978958 | 10.1016/j.bmcl.2015.04.058 | NON-PROTEIN TARGET | 4 |
| 30121494 | 10.1016/j.ejmech.2018.08.010 | Unchecked | 3 |
| 31553932 | 10.1016/j.ejmech.2019.111706 | ADMET | 2 |
| 25978958 | 10.1016/j.bmcl.2015.04.058 | Serum | 1 |
| 25978958 | 10.1016/j.bmcl.2015.04.058 | U-87 MG | 1 |
Data from ChEMBL 36 via Core Engine