Compound Detail
CHEMBL23440
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Basic Information
| ChEMBL ID | CHEMBL23440 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RLBUJFLNOYOSCZ-UHFFFAOYSA-N |
6
Targets
7
Activities
2
Assay Types
0
PK Parameters
14
Publications
0
Known Names
Molecular Properties
328.5
MW (Da)
3.36
ALogP
4
HBA
2
HBD
42.5
PSA (Ų)
0.62
QED
0
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.5
EC50 1 meas. best 6.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hepatitis C virus CHEMBL379 | EC50 | 6.42 | 6.42 | 380.0 | 1 |
| Trypanosoma brucei CHEMBL612849 | IC50 | 5.5 | 5.5 | 3200.0 | 1 |
| Plasmodium falciparum CHEMBL364 | IC50 | 5.34 | 5.255 | 4570.0 | 2 |
| PC-3 CHEMBL390 | IC50 | 5.22 | 5.22 | 6000.0 | 1 |
| Leishmania donovani CHEMBL367 | IC50 | 5.07 | 5.07 | 8520.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 4.68 | 4.68 | 21000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hepatitis C virus | EC50 | = | 380.0 | nM | 6.42 | Antiviral activity against cell culture derived HCV expressing NS5A-GFP fusion p... | 24177358 |
| Trypanosoma brucei | IC50 | = | 3200.0 | nM | 5.5 | Antitrypanosomal activity against Trypanosoma brucei MITat 427 clone 221a trypom... | 22248858 |
| Plasmodium falciparum | IC50 | = | 4570.0 | nM | 5.34 | Antimalarial activity against chloroquine-sensitive Plasmodium falciparum D6 aft... | 29223887 |
| PC-3 | IC50 | = | 6000.0 | nM | 5.22 | Inhibition of human prostate cancer cell line PC-3 growth | 11965367 |
| Plasmodium falciparum | IC50 | = | 6690.0 | nM | 5.17 | Antimalarial activity against chloroquine-resistant Plasmodium falciparum W2 aft... | 29223887 |
| Leishmania donovani | IC50 | = | 8520.0 | nM | 5.07 | Antileishmanial activity against Leishmania donovani S1 promastigotes after 72 h... | 22248858 |
| MDA-MB-231 | IC50 | = | 21000.0 | nM | 4.68 | Inhibition of human breast cancer cell line MDA-MB-231 growth | 11965367 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22248858 | 10.1016/j.bmcl.2011.12.101 | ADMET | 2 |
| 29223887 | 10.1016/j.ejmech.2017.11.069 | Plasmodium falciparum | 2 |
| 29223887 | 10.1016/j.ejmech.2017.11.069 | Unchecked | 2 |
| 11965367 | 10.1016/s0960-894x(02)00156-7 | MDA-MB-231 | 1 |
| 11965367 | 10.1016/s0960-894x(02)00156-7 | PC-3 | 1 |
| 22248858 | 10.1016/j.bmcl.2011.12.101 | Trypanosoma cruzi | 1 |
| 22248858 | 10.1016/j.bmcl.2011.12.101 | Trypanosoma brucei | 1 |
| 22248858 | 10.1016/j.bmcl.2011.12.101 | Leishmania donovani | 1 |
| 22248858 | 10.1016/j.bmcl.2011.12.101 | Vero | 1 |
| 24177358 | 10.1016/j.ejmech.2013.09.055 | Unchecked | 1 |
| 24177358 | 10.1016/j.ejmech.2013.09.055 | Huh-7 | 1 |
| 24177358 | 10.1016/j.ejmech.2013.09.055 | Hepatitis C virus | 1 |
| 29223887 | 10.1016/j.ejmech.2017.11.069 | Toxoplasma gondii | 1 |
| 29223887 | 10.1016/j.ejmech.2017.11.069 | Vero | 1 |
Data from ChEMBL 36 via Core Engine