Compound Detail
CHEMBL4103193
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C[C@H](NP(=O)(OCC(CCn1cnc2c(=O)[nH]c(/N=C/N(C)C)nc21)COP(=O)(N[C@@H](C)C(=O)OCc1ccccc1)Oc1ccccc1)Oc1ccccc1)C(=O)OCc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL4103193 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LRMCEULETUNLES-RFYOCXIUSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
942.9
MW (Da)
7.20
ALogP
15
HBA
3
HBD
226.9
PSA (Ų)
0.02
QED
3
Ro5 Violations
25
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 5.05
IC50 1 meas. best 5.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 5.05 | 5.05 | 9000.0 | 1 |
| MT4 CHEMBL388 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
| Human alphaherpesvirus 3 CHEMBL613132 | EC50 | 4.54 | 4.535 | 28600.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 9000.0 | nM | 5.05 | Antiviral activity against HIV1 X4LAI.04 infected in human MT4 cells assessed as... | 28829913 |
| MT4 | IC50 | = | 10000.0 | nM | 5.0 | Cytotoxicity against human MT4 cells assessed as reduction in cell viability by ... | 28829913 |
| Human alphaherpesvirus 3 | EC50 | = | 28600.0 | nM | 4.54 | Antiviral activity against thymidine kinase deficient Varicella-Zoster virus 07-... | 28829913 |
| Human alphaherpesvirus 3 | EC50 | = | 29800.0 | nM | 4.53 | Antiviral activity against Varicella-Zoster virus OKA infected in human HEL cell... | 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