Compound Detail
CHEMBL452895
OBAMEGINE Enter ChEMBL ID:
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COc1cc2c3cc1Oc1c(O)c(OC)cc4c1[C@@H](Cc1ccc(O)c(c1)Oc1ccc(cc1)C[C@@H]3N(C)CC2)N(C)CC4
Basic Information
| ChEMBL ID | CHEMBL452895 |
| Name | OBAMEGINE |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XGEAUXVPBXUBKN-WUFINQPMSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
14
Publications
1
Known Names
Molecular Properties
594.7
MW (Da)
6.56
ALogP
8
HBA
2
HBD
83.9
PSA (Ų)
0.27
QED
2
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.45
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 6.45 | 6.265 | 354.0 | 2 |
| U-937 CHEMBL612794 | IC50 | 4.6 | 4.6 | 25000.0 | 1 |
| Acetylcholinesterase CHEMBL220 | IC50 | 4.01 | 4.01 | 97000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 354.0 | nM | 6.45 | Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum D6 i... | 9917283 |
| Plasmodium falciparum | IC50 | = | 825.0 | nM | 6.08 | Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum W2 i... | 9917283 |
| U-937 | IC50 | = | 25000.0 | nM | 4.6 | Cytotoxicity against human U937 cells after 24 hrs by alamar blue assay | 22766217 |
| Acetylcholinesterase | IC50 | = | 97000.0 | nM | 4.01 | Inhibition of human AChE using acetylthiocholine iodide as substrate measured fo... | 30701972 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 6284880 | 10.1021/np50020a010 | Canis familiaris | 6 |
| 6284880 | 10.1021/np50020a010 | Unchecked | 4 |
| 22766217 | 10.1016/j.bmc.2012.06.017 | U-937 | 4 |
| 9917283 | 10.1021/np980144f | Plasmodium falciparum | 2 |
| 9917283 | 10.1021/np980144f | Unchecked | 2 |
| 1955879 | 10.1021/np50075a001 | Plasmodium falciparum | 1 |
| 9917283 | 10.1021/np980144f | KB | 1 |
| - | 10.1007/s00044-011-9767-1 | Entamoeba histolytica | 1 |
| 30701972 | 10.1021/acs.jnatprod.8b00592 | Unchecked | 1 |
| 30701972 | 10.1021/acs.jnatprod.8b00592 | Cholinesterase | 1 |
| 30701972 | 10.1021/acs.jnatprod.8b00592 | Acetylcholinesterase | 1 |
| 30701972 | 10.1021/acs.jnatprod.8b00592 | Prolyl endopeptidase | 1 |
| 30701972 | 10.1021/acs.jnatprod.8b00592 | Glycogen synthase kinase-3 beta | 1 |
| 30701972 | 10.1021/acs.jnatprod.8b00592 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine