Compound Detail
CHEMBL4294662
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CN(O)C(=O)CCCP(=O)(OCc1ccc(OC(=O)C(C)(C)C)cc1)OCc1ccc(OC(=O)C(C)(C)C)cc1
Basic Information
| ChEMBL ID | CHEMBL4294662 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ROOQSMRQCYHWJJ-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
577.6
MW (Da)
6.14
ALogP
9
HBA
1
HBD
128.7
PSA (Ų)
0.10
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 6.8 | 6.8 | 160.0 | 1 |
| Mycobacterium tuberculosis CHEMBL360 | IC50 | 6.37 | 6.37 | 430.0 | 1 |
| MRC5 CHEMBL614181 | IC50 | 6.01 | 6.01 | 980.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 160.0 | nM | 6.8 | Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum K1 i... | 30344904 |
| Mycobacterium tuberculosis | IC50 | = | 430.0 | nM | 6.37 | Antimicrobial activity against Mycobacterium tuberculosis H37Ra ATCC 25177 after... | 30344904 |
| MRC5 | IC50 | = | 980.0 | nM | 6.01 | Cytotoxicity against human MRC5 cells after 24 hrs by resazurin assay | 30344904 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30344904 | 10.1021/acsmedchemlett.8b00223 | Unchecked | 2 |
| 30344904 | 10.1021/acsmedchemlett.8b00223 | ADMET | 1 |
| 30344904 | 10.1021/acsmedchemlett.8b00223 | MRC5 | 1 |
| 30344904 | 10.1021/acsmedchemlett.8b00223 | Mycobacterium tuberculosis | 1 |
| 30344904 | 10.1021/acsmedchemlett.8b00223 | Plasmodium falciparum | 1 |
Data from ChEMBL 36 via Core Engine