Compound Detail
CHEMBL599054
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Basic Information
| ChEMBL ID | CHEMBL599054 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UROLFQZUYMCOHV-UHFFFAOYSA-N |
7
Targets
9
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
304.4
MW (Da)
3.84
ALogP
3
HBA
2
HBD
44.0
PSA (Ų)
0.60
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 9 meas. best 7.86
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 7.86 | 7.47 | 13.7 | 2 |
| HeLa CHEMBL399 | IC50 | 6.21 | 6.21 | 610.0 | 1 |
| L6 CHEMBL614793 | IC50 | 6.2 | 6.2 | 626.8 | 1 |
| A549 CHEMBL392 | IC50 | 6.08 | 6.08 | 830.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.8 | 5.8 | 1600.0 | 1 |
| Detroit 551 CHEMBL614284 | IC50 | 5.66 | 5.66 | 2210.0 | 1 |
| PC-3 CHEMBL390 | IC50 | 5.24 | 5.24 | 5790.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 13.7 | nM | 7.86 | Antimalarial activity against Plasmodium falciparum NF54 assessed as parasite gr... | 34710743 |
| Plasmodium falciparum | IC50 | = | 82.7 | nM | 7.08 | Antimalarial activity against Plasmodium falciparum K1 assessed as parasite grow... | 34710743 |
| HeLa | IC50 | = | 610.0 | nM | 6.21 | Antiproliferative activity against human HeLa cells by MTT assay | 20171108 |
| L6 | IC50 | = | 626.8 | nM | 6.2 | Cytotoxicity against rat L6 cells assessed as cell growth inhibition | 34710743 |
| A549 | IC50 | = | 830.0 | nM | 6.08 | Antiproliferative activity against human A549 cells by MTT assay | 20171108 |
| NON-PROTEIN TARGET | IC50 | = | 1600.0 | nM | 5.8 | Antiproliferative activity against human SKHep cells by MTT assay | 20171108 |
| Detroit 551 | IC50 | = | 2210.0 | nM | 5.66 | Antiproliferative activity against human Detroit 551 cells by MTT assay | 20171108 |
| PC-3 | IC50 | = | 5790.0 | nM | 5.24 | Antiproliferative activity against human PC3 cells by MTT assay | 20171108 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34710743 | 10.1016/j.ejmech.2021.113938 | Plasmodium falciparum | 2 |
| 34710743 | 10.1016/j.ejmech.2021.113938 | ADMET | 2 |
| 20171108 | 10.1016/j.bmc.2010.01.033 | HeLa | 1 |
| 20171108 | 10.1016/j.bmc.2010.01.033 | A549 | 1 |
| 20171108 | 10.1016/j.bmc.2010.01.033 | NON-PROTEIN TARGET | 1 |
| 20171108 | 10.1016/j.bmc.2010.01.033 | PC-3 | 1 |
| 20171108 | 10.1016/j.bmc.2010.01.033 | Detroit 551 | 1 |
| 34710743 | 10.1016/j.ejmech.2021.113938 | L6 | 1 |
| 34710743 | 10.1016/j.ejmech.2021.113938 | Hemozoin | 1 |
Data from ChEMBL 36 via Core Engine