Compound Detail
CHEMBL4749934
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CCN(CC)Cc1ccc(OC)c(-c2cc3c(-c4ccc(-c5nnn[nH]5)c(C(C)C)c4)ccnc3[nH]2)c1
Basic Information
| ChEMBL ID | CHEMBL4749934 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VPQFIBXVXFBJPW-UHFFFAOYSA-N |
2
Targets
6
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
495.6
MW (Da)
6.05
ALogP
6
HBA
2
HBD
95.6
PSA (Ų)
0.26
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 6.6
IC50 2 meas. best 7.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 7.72 | 7.71 | 19.0 | 2 |
| Plasmodium falciparum CHEMBL364 | EC50 | 6.6 | 6.0075 | 251.2 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 19.0 | nM | 7.72 | Inhibition of recombinant full-length Plasmodium falciparum 3D7 CLK3 using ULigh... | 32787140 |
| Unchecked | IC50 | = | 19.95 | nM | 7.7 | Inhibition of recombinant full-length Plasmodium falciparum 3D7 CLK3 using ULigh... | 32787140 |
| Plasmodium falciparum | EC50 | = | 251.19 | nM | 6.6 | Antimalarial activity against chloroquine-sensitive synchronized ring stage of P... | 32787140 |
| Plasmodium falciparum | EC50 | = | 270.0 | nM | 6.57 | Antimalarial activity against chloroquine-sensitive synchronized ring stage of P... | 32787140 |
| Plasmodium falciparum | EC50 | = | 3494.0 | nM | 5.46 | Antimalarial activity against chloroquine-sensitive synchronized ring stage of P... | 32787140 |
| Plasmodium falciparum | EC50 | = | 3981.07 | nM | 5.4 | Antimalarial activity against chloroquine-sensitive synchronized ring stage of P... | 32787140 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32787140 | 10.1021/acs.jmedchem.0c00451 | Plasmodium falciparum | 4 |
| 32787140 | 10.1021/acs.jmedchem.0c00451 | Unchecked | 3 |
| 32787140 | 10.1021/acs.jmedchem.0c00451 | No relevant target | 1 |
| 32787140 | 10.1021/acs.jmedchem.0c00451 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine