Compound Detail
CHEMBL4078649
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CC(C)(NP(=O)(OCC(CO)CCn1cnc2c(=O)[nH]c(N)nc21)Oc1ccccc1)C(=O)OCc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL4078649 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZZIABAVPCUVNMC-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
584.6
MW (Da)
3.02
ALogP
11
HBA
4
HBD
183.7
PSA (Ų)
0.13
QED
2
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 4.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human alphaherpesvirus 1 CHEMBL377 | EC50 | 4.54 | 4.27 | 29000.0 | 2 |
| Human alphaherpesvirus 2 CHEMBL370 | EC50 | 4.41 | 4.41 | 39000.0 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 4.17 | 4.17 | 68000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human alphaherpesvirus 1 | EC50 | = | 29000.0 | nM | 4.54 | Antiviral activity against Herpes simplex virus 1 KOS infected in human HEL cell... | 28829913 |
| Human alphaherpesvirus 2 | EC50 | = | 39000.0 | nM | 4.41 | Antiviral activity against Herpes simplex virus 2 G infected in human HEL cells ... | 28829913 |
| Human immunodeficiency virus 1 | EC50 | = | 68000.0 | nM | 4.17 | Antiviral activity against HIV1 X4LAI.04 infected in human MT4 cells assessed as... | 28829913 |
| Human alphaherpesvirus 1 | EC50 | = | 100000.0 | nM | 4.0 | Antiviral activity against ACV-resistant thymidine kinase deficient Herpes simpl... | 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 | 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