Compound Detail
CHEMBL485479
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Basic Information
| ChEMBL ID | CHEMBL485479 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VPIMKJVQYOXHSS-UHFFFAOYSA-N |
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
296.4
MW (Da)
3.75
ALogP
3
HBA
0
HBD
51.2
PSA (Ų)
0.74
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 4.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 4.89 | 4.89 | 13000.0 | 2 |
| Leishmania major CHEMBL612879 | IC50 | 4.75 | 4.75 | 17900.0 | 1 |
| MIA PaCa-2 CHEMBL614725 | IC50 | 4.52 | 4.52 | 29900.0 | 1 |
| PBMC CHEMBL613107 | IC50 | 4.35 | 4.35 | 44600.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.33 | 4.325 | 46600.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 13000.0 | nM | 4.89 | Antimalarial activity after 24 hrs against chloroquine-resistant Plasmodium falc... | 11720520 |
| Plasmodium falciparum | IC50 | = | 13000.0 | nM | 4.89 | Antimalarial activity against Plasmodium falciparum by 96-well microtitre plate ... | 33333397 |
| Leishmania major | IC50 | = | 17900.0 | nM | 4.75 | Antileishmanial activity against Leishmania major promastigotes assessed as inhi... | 11720520 |
| MIA PaCa-2 | IC50 | = | 29900.0 | nM | 4.52 | Cytotoxicity against human MIAPaCa2 cells after 24 hrs by MTT assay | 21775156 |
| PBMC | IC50 | = | 44600.0 | nM | 4.35 | Inhibition of phytohemagglutininin A-stimulated human PBMC proliferation assesse... | 11720520 |
| NON-PROTEIN TARGET | IC50 | = | 46600.0 | nM | 4.33 | Cytotoxicity against drug-sensitive human KB-3-1 cells after 48 hrs by MTS/PMS a... | 11720520 |
| NON-PROTEIN TARGET | IC50 | = | 47800.0 | nM | 4.32 | Cytotoxicity against multidrug-resistant human KBV1 cells after 48 hrs by MTS/PM... | 11720520 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11720520 | 10.1021/np010032f | NON-PROTEIN TARGET | 2 |
| 24210499 | 10.1016/j.bmcl.2013.10.040 | NON-PROTEIN TARGET | 2 |
| 11720520 | 10.1021/np010032f | Leishmania major | 1 |
| 11720520 | 10.1021/np010032f | Plasmodium falciparum | 1 |
| 11720520 | 10.1021/np010032f | PBMC | 1 |
| 21775156 | 10.1016/j.bmc.2011.06.067 | MIA PaCa-2 | 1 |
| 21775156 | 10.1016/j.bmc.2011.06.067 | NON-PROTEIN TARGET | 1 |
| 24210499 | 10.1016/j.bmcl.2013.10.040 | MRC5 | 1 |
| 24210499 | 10.1016/j.bmcl.2013.10.040 | HL-60 | 1 |
| 24210499 | 10.1016/j.bmcl.2013.10.040 | PC-3 | 1 |
| 24210499 | 10.1016/j.bmcl.2013.10.040 | A549 | 1 |
| 33333397 | 10.1016/j.ejmech.2020.113084 | Plasmodium falciparum | 1 |
Data from ChEMBL 36 via Core Engine