Compound Detail
CHEMBL4081507
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
C[C@H](NP(=O)(OCC(CO)CCn1cnc2c(Cl)nc(N)nc21)Oc1ccccc1)C(=O)OCc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL4081507 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FDKFTIJKAHRLPX-ACXHUVKISA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
589.0
MW (Da)
3.99
ALogP
11
HBA
3
HBD
163.7
PSA (Ų)
0.11
QED
2
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 6.0
IC50 1 meas. best 4.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 6.0 | 5.7 | 1000.0 | 2 |
| MT4 CHEMBL388 | IC50 | 4.7 | 4.7 | 20000.0 | 1 |
| Human alphaherpesvirus 3 CHEMBL613132 | EC50 | 4.43 | 4.4 | 37300.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 1000.0 | nM | 6.0 | Antiviral activity against HIV1 X4LAI.04 infected in human MT4 cells assessed as... | 28829913 |
| Human immunodeficiency virus 1 | EC50 | = | 4000.0 | nM | 5.4 | Antiviral activity against HIV1 X4LAI.04 infected in human tonsillar tissues ass... | 28829913 |
| MT4 | IC50 | = | 20000.0 | nM | 4.7 | Cytotoxicity against human MT4 cells assessed as reduction in cell viability by ... | 28829913 |
| Human alphaherpesvirus 3 | EC50 | = | 37300.0 | nM | 4.43 | Antiviral activity against Varicella-Zoster virus OKA infected in human HEL cell... | 28829913 |
| Human alphaherpesvirus 3 | EC50 | = | 42900.0 | nM | 4.37 | Antiviral activity against thymidine kinase deficient Varicella-Zoster virus 07-... | 28829913 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28829913 | 10.1021/acs.jmedchem.7b01009 | Human immunodeficiency virus 1 | 2 |
| 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 | CCRF-CEM | 1 |
| 28829913 | 10.1021/acs.jmedchem.7b01009 | Human alphaherpesvirus 2 | 1 |
| 28829913 | 10.1021/acs.jmedchem.7b01009 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine