Compound Detail
CHEMBL4105334
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C[C@H](NP(=O)(OCC(CO)CCn1cnc2c(=O)[nH]c(N)nc21)Oc1cccc2ccccc12)C(=O)OCc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL4105334 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GOSALGFJKXSNJE-VSNQZXGPSA-N |
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
620.6
MW (Da)
3.78
ALogP
11
HBA
4
HBD
183.7
PSA (Ų)
0.10
QED
2
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 5.03
IC50 1 meas. best 4.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human alphaherpesvirus 3 CHEMBL613132 | EC50 | 5.03 | 5.03 | 9300.0 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 4.68 | 4.68 | 21000.0 | 1 |
| Human alphaherpesvirus 1 CHEMBL377 | EC50 | 4.14 | 4.14 | 73000.0 | 1 |
| Human alphaherpesvirus 2 CHEMBL370 | EC50 | 4.1 | 4.1 | 79000.0 | 1 |
| MT4 CHEMBL388 | IC50 | 4.0 | 4.0 | 100000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human alphaherpesvirus 3 | EC50 | = | 9300.0 | nM | 5.03 | Antiviral activity against Varicella-Zoster virus OKA infected in human HEL cell... | 28829913 |
| Human immunodeficiency virus 1 | EC50 | = | 21000.0 | nM | 4.68 | Antiviral activity against HIV1 X4LAI.04 infected in human MT4 cells assessed as... | 28829913 |
| Human alphaherpesvirus 1 | EC50 | = | 73000.0 | nM | 4.14 | Antiviral activity against Herpes simplex virus 1 KOS infected in human HEL cell... | 28829913 |
| Human alphaherpesvirus 2 | EC50 | = | 79000.0 | nM | 4.1 | Antiviral activity against Herpes simplex virus 2 G infected in human HEL cells ... | 28829913 |
| MT4 | IC50 | = | 100000.0 | nM | 4.0 | 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 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