Compound Detail
CHEMBL1688539
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Basic Information
| ChEMBL ID | CHEMBL1688539 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ODUHDKRYKFSJAH-UHFFFAOYSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
273.7
MW (Da)
4.17
ALogP
3
HBA
1
HBD
37.8
PSA (Ų)
0.76
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.52
EC50 2 meas. best 5.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Epidermal growth factor receptor CHEMBL203 | IC50 | 7.52 | 7.52 | 30.0 | 1 |
| Unchecked CHEMBL612545 | EC50 | 5.52 | 5.285 | 3000.0 | 2 |
| NCI-H1975 CHEMBL614348 | IC50 | 5.35 | 5.35 | 4510.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.3 | 4.3 | 50100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Epidermal growth factor receptor | IC50 | = | 30.0 | nM | 7.52 | Inhibition of human EGFR after 1 hr using [gamma-32P]ATP | 26526740 |
| Unchecked | EC50 | = | 3000.0 | nM | 5.52 | Inhibition of HIV1 Rev expressed in african green monkey 5BD.1 cells assessed as... | 18625767 |
| NCI-H1975 | IC50 | = | 4510.0 | nM | 5.35 | Antiproliferative activity against human NCI-H1975 cells over expressing EGFR af... | 27118497 |
| Unchecked | EC50 | = | 8980.0 | nM | 5.05 | Inhibition of HIV1 Rev expressed in human HeLa cells co-expressing renilla lucif... | 18625767 |
| NON-PROTEIN TARGET | IC50 | = | 50100.0 | nM | 4.3 | Antiproliferative activity against human SMMC7721 cells over expressing EGFR aft... | 27118497 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18625767 | 10.1128/aac.00274-08 | Unchecked | 3 |
| 18625767 | 10.1128/aac.00274-08 | ADMET | 1 |
| 18625767 | 10.1128/aac.00274-08 | MT4 | 1 |
| - | 10.6019/CHEMBL3301361 | No relevant target | 1 |
| 26526740 | 10.1016/j.bmc.2015.10.035 | Epidermal growth factor receptor | 1 |
| 26526740 | 10.1016/j.bmc.2015.10.035 | Vascular endothelial growth factor receptor 2 | 1 |
| 27118497 | 10.1016/j.bmcl.2016.04.032 | NON-PROTEIN TARGET | 1 |
| 27118497 | 10.1016/j.bmcl.2016.04.032 | HepG2 | 1 |
| 27118497 | 10.1016/j.bmcl.2016.04.032 | NCI-H1975 | 1 |
Data from ChEMBL 36 via Core Engine