Compound Detail
CHEMBL585136
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Basic Information
| ChEMBL ID | CHEMBL585136 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WNRMKDGPIGNNNA-UHFFFAOYSA-N |
5
Targets
7
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
344.4
MW (Da)
5.12
ALogP
4
HBA
2
HBD
49.8
PSA (Ų)
0.53
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 7.23
IC50 3 meas. best 5.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | EC50 | 7.23 | 7.1533 | 58.6 | 3 |
| HT-29 CHEMBL384 | IC50 | 5.62 | 5.62 | 2410.0 | 1 |
| Plasmodium yoelii CHEMBL612889 | IC50 | 5.42 | 5.42 | 3790.0 | 1 |
| HepG2 CHEMBL395 | EC50 | 5.29 | 5.29 | 5100.0 | 1 |
| DU-145 CHEMBL613508 | IC50 | 4.63 | 4.63 | 23390.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | EC50 | = | 58.6 | nM | 7.23 | NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation ... | 18579783 |
| Plasmodium falciparum | EC50 | = | 75.5 | nM | 7.12 | NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferati... | 18579783 |
| Plasmodium falciparum | EC50 | = | 77.0 | nM | 7.11 | Antimalarial activity against Plasmodium falciparum 3D7 asexual blood stage infe... | 28080063 |
| HT-29 | IC50 | = | 2410.0 | nM | 5.62 | Anticancer activity against human HT-29 cells by MTT assay | 21306907 |
| Plasmodium yoelii | IC50 | = | 3790.0 | nM | 5.42 | NOVARTIS: Antimalarial liver stage activity measured as reduction in Plasmodium ... | 22096101 |
| HepG2 | EC50 | = | 5100.0 | nM | 5.29 | Cytotoxicity against human HepG2 cells assessed as growth inhibition after 48 hr... | 28080063 |
| DU-145 | IC50 | = | 23390.0 | nM | 4.63 | Anticancer activity against human DU145 cells by MTT assay | 21306907 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21306907 | 10.1016/j.bmc.2011.01.023 | HT-29 | 3 |
| 22096101 | 10.1126/science.1211936 | Plasmodium yoelii | 3 |
| 18579783 | 10.1073/pnas.0802982105 | Plasmodium falciparum | 2 |
| 21306907 | 10.1016/j.bmc.2011.01.023 | SK-MEL-2 | 2 |
| 21306907 | 10.1016/j.bmc.2011.01.023 | DU-145 | 2 |
| 18579783 | 10.1073/pnas.0802982105 | Unchecked | 1 |
| 18579783 | 10.1073/pnas.0802982105 | Huh-7 | 1 |
| 21306907 | 10.1016/j.bmc.2011.01.023 | SK-OV-3 | 1 |
| 28080063 | 10.1021/acs.jmedchem.6b01673 | Plasmodium falciparum | 1 |
| 28080063 | 10.1021/acs.jmedchem.6b01673 | HepG2 | 1 |
| 28080063 | 10.1021/acs.jmedchem.6b01673 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine