Compound Detail
CHEMBL4097626
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CC(C)(NP(=O)(OCC(CO)CCn1cnc2c(=O)[nH]c(N)nc21)Oc1cccc2ccccc12)C(=O)OCc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL4097626 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JKJRXKJAVXDOSQ-UHFFFAOYSA-N |
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
634.6
MW (Da)
4.17
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 4.68
IC50 1 meas. best 4.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human alphaherpesvirus 3 CHEMBL613132 | EC50 | 4.68 | 4.68 | 20900.0 | 1 |
| Human alphaherpesvirus 2 CHEMBL370 | EC50 | 4.28 | 4.28 | 52000.0 | 1 |
| Human alphaherpesvirus 1 CHEMBL377 | EC50 | 4.12 | 4.12 | 75000.0 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 4.02 | 4.02 | 95000.0 | 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 | = | 20900.0 | nM | 4.68 | Antiviral activity against Varicella-Zoster virus OKA infected in human HEL cell... | 28829913 |
| Human alphaherpesvirus 2 | EC50 | = | 52000.0 | nM | 4.28 | Antiviral activity against Herpes simplex virus 2 G infected in human HEL cells ... | 28829913 |
| Human alphaherpesvirus 1 | EC50 | = | 75000.0 | nM | 4.12 | Antiviral activity against Herpes simplex virus 1 KOS infected in human HEL cell... | 28829913 |
| Human immunodeficiency virus 1 | EC50 | = | 95000.0 | nM | 4.02 | Antiviral activity against HIV1 X4LAI.04 infected in human MT4 cells assessed as... | 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 | 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