Compound Detail
CHEMBL4060623
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CC(=O)OCC(COP(=O)(N[C@@H](C)C(=O)OCc1ccccc1)Oc1ccccc1)OCn1cnc2c(Cl)nc(N)nc21
Basic Information
| ChEMBL ID | CHEMBL4060623 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ICNJBCVDJJASOD-IDCMNVLRSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
633.0
MW (Da)
3.89
ALogP
13
HBA
2
HBD
179.0
PSA (Ų)
0.11
QED
2
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 5.65
IC50 1 meas. best 5.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 5.65 | 5.525 | 2250.0 | 2 |
| MT4 CHEMBL388 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 2250.0 | nM | 5.65 | Antiviral activity against HIV1 X4LAI.04 infected in human MT4 cells assessed as... | 28829913 |
| Human immunodeficiency virus 1 | EC50 | = | 4000.0 | nM | 5.4 | Antiviral activity against HIV1 X4LAI.04 infected in human tonsillar tissues ass... | 28829913 |
| MT4 | IC50 | = | 10000.0 | nM | 5.0 | Cytotoxicity against human MT4 cells assessed as reduction in cell viability by ... | 28829913 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28829913 | 10.1021/acs.jmedchem.7b01009 | Human immunodeficiency virus 1 | 2 |
| 28829913 | 10.1021/acs.jmedchem.7b01009 | MT4 | 1 |
| 28829913 | 10.1021/acs.jmedchem.7b01009 | CCRF-CEM | 1 |
Data from ChEMBL 36 via Core Engine