Compound Detail
CHEMBL4104266
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COC(=O)[C@H](C)NP(=O)(OCC(CO)CCn1cnc2c(OC)nc(N)nc21)Oc1cccc2ccccc12
Basic Information
| ChEMBL ID | CHEMBL4104266 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DYCCRWCHSKZQLT-XFKQYMRESA-N |
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
558.5
MW (Da)
2.92
ALogP
12
HBA
3
HBD
172.9
PSA (Ų)
0.16
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 5 meas. best 4.89
IC50 1 meas. best 5.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MT4 CHEMBL388 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
| Human alphaherpesvirus 3 CHEMBL613132 | EC50 | 4.89 | 4.745 | 13000.0 | 2 |
| Human betaherpesvirus 5 CHEMBL371 | EC50 | 4.85 | 4.675 | 14000.0 | 2 |
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 4.8 | 4.8 | 16000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MT4 | IC50 | = | 10000.0 | nM | 5.0 | Cytotoxicity against human MT4 cells assessed as reduction in cell viability by ... | 28829913 |
| Human alphaherpesvirus 3 | EC50 | = | 13000.0 | nM | 4.89 | Antiviral activity against Varicella-Zoster virus OKA infected in human HEL cell... | 28829913 |
| Human betaherpesvirus 5 | EC50 | = | 14000.0 | nM | 4.85 | Antiviral activity against human cytomegalovirus Davis infected in human HEL cel... | 28829913 |
| Human immunodeficiency virus 1 | EC50 | = | 16000.0 | nM | 4.8 | Antiviral activity against HIV1 X4LAI.04 infected in human MT4 cells assessed as... | 28829913 |
| Human alphaherpesvirus 3 | EC50 | = | 25000.0 | nM | 4.6 | Antiviral activity against thymidine kinase deficient Varicella-Zoster virus 07-... | 28829913 |
| Human betaherpesvirus 5 | EC50 | = | 32000.0 | nM | 4.5 | Antiviral activity against human cytomegalovirus AD-169 infected in human HEL ce... | 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 | Human immunodeficiency virus 1 | 1 |
| 28829913 | 10.1021/acs.jmedchem.7b01009 | MT4 | 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