Compound Detail
CHEMBL446813
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Basic Information
| ChEMBL ID | CHEMBL446813 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KDNWDIABXHFHBK-KPKJPENVSA-N |
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
17
Publications
0
Known Names
Molecular Properties
208.3
MW (Da)
0.90
ALogP
3
HBA
2
HBD
49.3
PSA (Ų)
0.43
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 7.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| SK-N-MC CHEMBL614163 | IC50 | 7.96 | 7.96 | 11.0 | 1 |
| Trypanosoma cruzi CHEMBL368 | IC50 | 6.12 | 5.095 | 760.0 | 2 |
| K562 CHEMBL385 | IC50 | 5.34 | 5.34 | 4580.0 | 1 |
| Leishmania amazonensis CHEMBL612877 | IC50 | 4.57 | 4.365 | 27210.0 | 2 |
| DNA topoisomerase 2-alpha CHEMBL1806 | IC50 | 4.04 | 4.04 | 92000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| SK-N-MC | IC50 | = | 11.0 | nM | 7.96 | Antiproliferative activity against human SK-N-MC cells after 72 hrs by MTT assay | 19216562 |
| Trypanosoma cruzi | IC50 | = | 760.0 | nM | 6.12 | Antitrypanosomal activity against Trypanosoma cruzi Tulahuen amastigotes infecte... | 37062170 |
| K562 | IC50 | = | 4580.0 | nM | 5.34 | Cytotoxicity against human K562 cells after 48 hrs by MTT assay | 20434816 |
| Leishmania amazonensis | IC50 | = | 27210.0 | nM | 4.57 | Antileishmanial activity against Leishmania amazonensis WHOM/00 LTB 0016 amastig... | 37062170 |
| Leishmania amazonensis | IC50 | = | 69540.0 | nM | 4.16 | Antileishmanial activity against Leishmania amazonensis WHOM/00 LTB 0016 promast... | 37062170 |
| Trypanosoma cruzi | IC50 | = | 84430.0 | nM | 4.07 | Antitrypanosomal activity against Trypanosoma cruzi Y trypomastigotes infected i... | 37062170 |
| DNA topoisomerase 2-alpha | IC50 | = | 92000.0 | nM | 4.04 | Inhibition of human topoisomerase 2 alpha-mediated relaxation of supercoiled pHO... | 21391686 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37062170 | 10.1016/j.ejmech.2023.115310 | ADMET | 4 |
| 37062170 | 10.1016/j.ejmech.2023.115310 | Leishmania amazonensis | 2 |
| 19216562 | 10.1021/jm801585u | Serotransferrin | 2 |
| 37062170 | 10.1016/j.ejmech.2023.115310 | Trypanosoma cruzi | 2 |
| 21391686 | 10.1021/jm101532u | DNA topoisomerase 2-alpha | 2 |
| 19216562 | 10.1021/jm801585u | SK-N-MC | 2 |
| 28242550 | 10.1016/j.ejmech.2017.02.026 | Trypanosoma cruzi | 2 |
| 21391686 | 10.1021/jm101532u | SK-BR-3 | 1 |
| 37062170 | 10.1016/j.ejmech.2023.115310 | RAW264.7 | 1 |
| 28242550 | 10.1016/j.ejmech.2017.02.026 | Unchecked | 1 |
| 28242550 | 10.1016/j.ejmech.2017.02.026 | J774.A1 | 1 |
| 27508879 | 10.1016/j.ejmech.2016.07.039 | Mycobacterium tuberculosis | 1 |
| 20434816 | 10.1016/j.ejmech.2010.04.009 | K562 | 1 |
| 20163897 | 10.1016/j.ejmech.2010.01.028 | Unchecked | 1 |
| 20163897 | 10.1016/j.ejmech.2010.01.028 | J774 | 1 |
| 20163897 | 10.1016/j.ejmech.2010.01.028 | Mycobacterium tuberculosis | 1 |
| 19216562 | 10.1021/jm801585u | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine