Compound Detail
CHEMBL9681
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
COC(=O)CNP(=O)(OCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1N=[N+]=[N-])Oc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL9681 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MAFZIOQPAZPMFG-UHFFFAOYSA-N |
2
Targets
5
Activities
1
Assay Types
1
PK Parameters
7
Publications
0
Known Names
Molecular Properties
494.4
MW (Da)
1.78
ALogP
10
HBA
2
HBD
186.7
PSA (Ų)
0.16
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 5 meas. best 7.01
Target Activity Profile
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 21.0 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CCRF-CEM | EC50 | = | 97.0 | nM | 7.01 | Anti HIV-1 activity in human lymphocyte CEM/0 cell line | 8478904 |
| MT4 | EC50 | = | 160.0 | nM | 6.8 | Anti HIV-1 activity in human lymphocyte MT-4 cell line | 8478904 |
| MT4 | EC50 | = | 200.0 | nM | 6.7 | Anti HIV-2 activity in human lymphocyte MT-4 cell line | 8478904 |
| CCRF-CEM | EC50 | = | 230.0 | nM | 6.64 | Anti HIV-2 activity in human lymphocyte CEM/0 cell line | 8478904 |
| CCRF-CEM | EC50 | = | 63000.0 | nM | 4.2 | Compound was evaluated for anti-HIV activity against thymidine kinase deficient ... | 9871705 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8478904 | 10.1021/jm00060a013 | CCRF-CEM | 4 |
| 8478904 | 10.1021/jm00060a013 | MT4 | 3 |
| - | 10.1016/S0960-894X(00)80395-9 | JM1 | 2 |
| 9871705 | 10.1016/s0960-894x(98)00158-9 | CCRF-CEM | 2 |
| 9871705 | 10.1016/s0960-894x(98)00158-9 | ADMET | 1 |
| 8478904 | 10.1021/jm00060a013 | NON-PROTEIN TARGET | 1 |
| 8478904 | 10.1021/jm00060a013 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine