Compound Detail
CHEMBL452222
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Basic Information
| ChEMBL ID | CHEMBL452222 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JLDLLLFQYFAMHX-UHFFFAOYSA-N |
6
Targets
6
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
391.5
MW (Da)
4.80
ALogP
5
HBA
2
HBD
71.7
PSA (Ų)
0.49
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.67
EC50 1 meas. best 5.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| TGBC11TKB CHEMBL2366374 | IC50 | 5.67 | 5.67 | 2130.0 | 1 |
| Neutrophil CHEMBL5314326 | IC50 | 5.43 | 5.43 | 3700.0 | 1 |
| dengue virus type 2 CHEMBL613966 | EC50 | 5.28 | 5.28 | 5300.0 | 1 |
| CCRF-HSB-2 CHEMBL614541 | IC50 | 5.27 | 5.27 | 5410.0 | 1 |
| B16 CHEMBL381 | IC50 | 5.09 | 5.09 | 8040.0 | 1 |
| A549 CHEMBL392 | IC50 | 5.03 | 5.03 | 9370.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| TGBC11TKB | IC50 | = | 2130.0 | nM | 5.67 | Antiproliferative activity against human TGBC11TKB cells after 3 days by alamar ... | 10217715 |
| Neutrophil | IC50 | = | 3700.0 | nM | 5.43 | Antiinflammatory activity in human neutrophils assessed as inhibition of fMLP/CB... | 29975532 |
| dengue virus type 2 | EC50 | = | 5300.0 | nM | 5.28 | Antiviral activity against DENV2 infected in human HuH7 cells | 29975532 |
| CCRF-HSB-2 | IC50 | = | 5410.0 | nM | 5.27 | Antiproliferative activity against human CCRF-HSB-2 cells after 3 days by alamar... | 10217715 |
| B16 | IC50 | = | 8040.0 | nM | 5.09 | Antiproliferative activity against mouse B16 cells after 3 days by alamar blue a... | 10217715 |
| A549 | IC50 | = | 9370.0 | nM | 5.03 | Antiproliferative activity against human A549 cells after 3 days by alamar blue ... | 10217715 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29975532 | 10.1021/acs.jnatprod.7b00938 | Neutrophil | 2 |
| 10217715 | 10.1021/np980504z | A549 | 1 |
| 10217715 | 10.1021/np980504z | B16 | 1 |
| 10217715 | 10.1021/np980504z | CCRF-HSB-2 | 1 |
| 10217715 | 10.1021/np980504z | TGBC11TKB | 1 |
| 29975532 | 10.1021/acs.jnatprod.7b00938 | Unchecked | 1 |
| 29975532 | 10.1021/acs.jnatprod.7b00938 | dengue virus type 2 | 1 |
| 29975532 | 10.1021/acs.jnatprod.7b00938 | A549 | 1 |
| 29975532 | 10.1021/acs.jnatprod.7b00938 | MDA-MB-231 | 1 |
| 29975532 | 10.1021/acs.jnatprod.7b00938 | HepG2 | 1 |
Data from ChEMBL 36 via Core Engine