Compound Detail
CHEMBL4099669
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CC(C)OC(=O)[C@H](C)NP(=O)(OCC(CO)OCn1cnc2c(=O)[nH]c(N)nc21)Oc1cccc2ccccc12
Basic Information
| ChEMBL ID | CHEMBL4099669 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JYSLILXWMKYQPG-GOJJCIEFSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
574.5
MW (Da)
2.32
ALogP
12
HBA
4
HBD
192.9
PSA (Ų)
0.13
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 5.7
IC50 1 meas.
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human alphaherpesvirus 1 CHEMBL377 | EC50 | 5.7 | 5.7 | 2000.0 | 1 |
| Human alphaherpesvirus 2 CHEMBL370 | EC50 | 5.52 | 5.52 | 3000.0 | 1 |
| Human betaherpesvirus 5 CHEMBL371 | EC50 | 5.17 | 5.17 | 6800.0 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 4.4 | 4.4 | 40000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human alphaherpesvirus 1 | EC50 | = | 2000.0 | nM | 5.7 | Antiviral activity against Herpes simplex virus 1 KOS infected in human HEL cell... | 28829913 |
| Human alphaherpesvirus 2 | EC50 | = | 3000.0 | nM | 5.52 | Antiviral activity against Herpes simplex virus 2 G infected in human HEL cells ... | 28829913 |
| Human betaherpesvirus 5 | EC50 | = | 6800.0 | nM | 5.17 | Antiviral activity against human cytomegalovirus Davis infected in human HEL cel... | 28829913 |
| Human immunodeficiency virus 1 | EC50 | = | 40000.0 | nM | 4.4 | Antiviral activity against HIV1 X4LAI.04 infected in human MT4 cells assessed as... | 28829913 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28829913 | 10.1021/acs.jmedchem.7b01009 | Human alphaherpesvirus 1 | 2 |
| 28829913 | 10.1021/acs.jmedchem.7b01009 | HEL | 2 |
| 28829913 | 10.1021/acs.jmedchem.7b01009 | Human betaherpesvirus 5 | 2 |
| 28829913 | 10.1021/acs.jmedchem.7b01009 | Human alphaherpesvirus 3 | 2 |
| 28829913 | 10.1021/acs.jmedchem.7b01009 | Unchecked | 2 |
| 28829913 | 10.1021/acs.jmedchem.7b01009 | MT4 | 1 |
| 28829913 | 10.1021/acs.jmedchem.7b01009 | Human immunodeficiency virus 1 | 1 |
| 28829913 | 10.1021/acs.jmedchem.7b01009 | CCRF-CEM | 1 |
| 28829913 | 10.1021/acs.jmedchem.7b01009 | Human alphaherpesvirus 2 | 1 |
Data from ChEMBL 36 via Core Engine