Compound Detail
CHEMBL231391
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
Basic Information
| ChEMBL ID | CHEMBL231391 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CKKHZUOZFHWLIY-UHFFFAOYSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
266.3
MW (Da)
4.22
ALogP
2
HBA
2
HBD
40.5
PSA (Ų)
0.80
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 4.71
IC50 2 meas. best 4.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 4.71 | 4.71 | 19400.0 | 1 |
| CCRF-CEM CHEMBL382 | IC50 | 4.64 | 4.64 | 23000.0 | 1 |
| GABA-A receptor; GABA-A site (alpha1/beta2 interface) CHEMBL1907597 | EC50 | 4.62 | 4.62 | 23700.0 | 1 |
| Vero CHEMBL391 | IC50 | 4.08 | 4.08 | 83200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 19400.0 | nM | 4.71 | Antiviral activity against HIV1 in human PBM cells | 17587572 |
| CCRF-CEM | IC50 | = | 23000.0 | nM | 4.64 | Cytotoxicity against human CEM cells | 17587572 |
| GABA-A receptor; GABA-A site (alpha1/beta2 interface) | EC50 | = | 23700.0 | nM | 4.62 | Modulation of GABA Aalpha1beta2 receptor expressed in Xenopus laevis oocytes ass... | 21699169 |
| Vero | IC50 | = | 83200.0 | nM | 4.08 | Cytotoxicity against Vero cells | 17587572 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21699169 | 10.1021/jm200186n | GABA-A receptor; GABA-A site (alpha1/beta2 interface) | 3 |
| 17587572 | 10.1016/j.bmcl.2007.06.024 | SVR | 2 |
| 17587572 | 10.1016/j.bmcl.2007.06.024 | Human immunodeficiency virus 1 | 2 |
| 22142539 | 10.1016/j.bmcl.2011.11.030 | SH-SY5Y | 2 |
| 28012343 | 10.1016/j.ejmech.2016.12.028 | Mushroom tyrosinase | 2 |
| 17587572 | 10.1016/j.bmcl.2007.06.024 | ADMET | 1 |
| 17587572 | 10.1016/j.bmcl.2007.06.024 | CCRF-CEM | 1 |
| 17587572 | 10.1016/j.bmcl.2007.06.024 | Vero | 1 |
| 21699169 | 10.1021/jm200186n | No relevant target | 1 |
| 28012343 | 10.1016/j.ejmech.2016.12.028 | Lymphocyte | 1 |
| 31278004 | 10.1016/j.bmc.2019.06.042 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine