Compound Detail
CHEMBL182529
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Basic Information
| ChEMBL ID | CHEMBL182529 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OUQOELSQUKETGS-UHFFFAOYSA-N |
6
Targets
6
Activities
2
Assay Types
0
PK Parameters
9
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
IC50 4 meas. best 4.98
EC50 2 meas. best 4.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| CCRF-CEM CHEMBL382 | IC50 | 4.98 | 4.98 | 10400.0 | 1 |
| Vero CHEMBL391 | IC50 | 4.7 | 4.7 | 19800.0 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 4.46 | 4.46 | 34800.0 | 1 |
| GABA-A receptor; GABA-A site (alpha1/beta2 interface) CHEMBL1907597 | EC50 | 4.45 | 4.45 | 35200.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 4.38 | 4.38 | 42100.0 | 1 |
| ADMET CHEMBL612558 | IC50 | 4.34 | 4.34 | 45900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CCRF-CEM | IC50 | = | 10400.0 | nM | 4.98 | Cytotoxicity against human CEM cells | 17587572 |
| Vero | IC50 | = | 19800.0 | nM | 4.7 | Cytotoxicity against Vero cells | 17587572 |
| Human immunodeficiency virus 1 | EC50 | = | 34800.0 | nM | 4.46 | Antiviral activity against HIV1 in human PBM cells | 17587572 |
| GABA-A receptor; GABA-A site (alpha1/beta2 interface) | EC50 | = | 35200.0 | nM | 4.45 | Modulation of GABA Aalpha1beta2 receptor expressed in Xenopus laevis oocytes ass... | 21699169 |
| HepG2 | IC50 | = | 42100.0 | nM | 4.38 | Cytotoxicity of compound against human liver tumor cell line (Hep-G2) was determ... | 15582432 |
| ADMET | IC50 | = | 45900.0 | nM | 4.34 | Cytotoxicity against human PBM 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 |
| 15582432 | 10.1016/j.bmcl.2004.10.011 | HepG2 | 1 |
| 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 |
| 31278004 | 10.1016/j.bmc.2019.06.042 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine