Compound Detail
CHEMBL4160745
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Basic Information
| ChEMBL ID | CHEMBL4160745 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BVHGDLUTTJLVQI-DEGBXGGYSA-N |
7
Targets
8
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
413.3
MW (Da)
5.69
ALogP
3
HBA
0
HBD
35.5
PSA (Ų)
0.60
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 5.06
EC50 1 meas. best 4.14
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| SW-620 CHEMBL612262 | IC50 | 5.06 | 5.06 | 8800.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.93 | 4.93 | 11700.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.92 | 4.92 | 12100.0 | 1 |
| HT-1080 CHEMBL614580 | IC50 | 4.91 | 4.91 | 12200.0 | 1 |
| Leishmania amazonensis CHEMBL612877 | IC50 | 4.7 | 4.7 | 19800.0 | 1 |
| NHDF CHEMBL614200 | IC50 | 4.62 | 4.62 | 23900.0 | 1 |
| Trypanosoma cruzi CHEMBL368 | IC50 | 4.48 | 4.48 | 33000.0 | 1 |
| Trypanosoma cruzi CHEMBL368 | EC50 | 4.14 | 4.14 | 72000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| SW-620 | IC50 | = | 8800.0 | nM | 5.06 | Cytotoxicity against human SW620 cells after 72 hrs by MTT assay | 30138803 |
| MCF7 | IC50 | = | 11700.0 | nM | 4.93 | Cytotoxicity against human MCF7 cells after 72 hrs by MTT assay | 30138803 |
| Unchecked | IC50 | = | 12100.0 | nM | 4.92 | Cytotoxicity against human EJ28 cells after 72 hrs by MTT assay | 30138803 |
| HT-1080 | IC50 | = | 12200.0 | nM | 4.91 | Cytotoxicity against human HT1080 cells after 72 hrs by MTT assay | 30138803 |
| Leishmania amazonensis | IC50 | = | 19800.0 | nM | 4.7 | Antiparasitic activity against promastigote form of Leishmania amazonensis MHOM/... | 29920454 |
| NHDF | IC50 | = | 23900.0 | nM | 4.62 | Cytotoxicity against NHDF after 72 hrs by MTT assay | 30138803 |
| Trypanosoma cruzi | IC50 | = | 33000.0 | nM | 4.48 | Antiparasitic activity against epimastigote form of Trypanosoma cruzi Y assessed... | 29920454 |
| Trypanosoma cruzi | EC50 | = | 72000.0 | nM | 4.14 | Antiparasitic activity against trypomastigote form of Trypanosoma cruzi assessed... | 29920454 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29920454 | 10.1016/j.ejmech.2018.06.031 | Unchecked | 3 |
| 29920454 | 10.1016/j.ejmech.2018.06.031 | Trypanosoma cruzi | 2 |
| 30138803 | 10.1016/j.ejmech.2018.08.039 | SW-620 | 2 |
| 30138803 | 10.1016/j.ejmech.2018.08.039 | A549 | 2 |
| 30138803 | 10.1016/j.ejmech.2018.08.039 | Unchecked | 2 |
| 30138803 | 10.1016/j.ejmech.2018.08.039 | HT-1080 | 2 |
| 30138803 | 10.1016/j.ejmech.2018.08.039 | MCF7 | 2 |
| 29920454 | 10.1016/j.ejmech.2018.06.031 | Leishmania amazonensis | 1 |
| 29920454 | 10.1016/j.ejmech.2018.06.031 | Vero | 1 |
| 30138803 | 10.1016/j.ejmech.2018.08.039 | NHDF | 1 |
Data from ChEMBL 36 via Core Engine