Compound Detail
CHEMBL114935
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Basic Information
| ChEMBL ID | CHEMBL114935 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BMVPYKZTAYDWTM-XYOKQWHBSA-N |
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names
Molecular Properties
290.3
MW (Da)
3.54
ALogP
4
HBA
1
HBD
95.6
PSA (Ų)
0.45
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 5.95
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| LCLC-103H cell line CHEMBL614066 | IC50 | 5.95 | 5.95 | 1130.0 | 1 |
| RT-4 CHEMBL614884 | IC50 | 5.12 | 5.12 | 7680.0 | 1 |
| 5637 CHEMBL612565 | IC50 | 4.82 | 4.82 | 15240.0 | 1 |
| DAN-G CHEMBL614033 | IC50 | 4.8 | 4.8 | 15830.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.79 | 4.79 | 16390.0 | 1 |
| KYSE-70 cell line CHEMBL614012 | IC50 | 4.65 | 4.65 | 22530.0 | 1 |
| SISO CHEMBL613527 | IC50 | 4.51 | 4.51 | 30890.0 | 1 |
| Plasmodium falciparum CHEMBL364 | IC50 | 4.19 | 4.19 | 64800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| LCLC-103H cell line | IC50 | = | 1130.0 | nM | 5.95 | Growth inhibition against human LCLC-103H cell lines | 15189040 |
| RT-4 | IC50 | = | 7680.0 | nM | 5.12 | Growth inhibition against human RT-4 cell lines | 15189040 |
| 5637 | IC50 | = | 15240.0 | nM | 4.82 | Growth inhibition against human 5637 cell lines | 15189040 |
| DAN-G | IC50 | = | 15830.0 | nM | 4.8 | Growth inhibition against human DAN-G cell lines | 15189040 |
| MCF7 | IC50 | = | 16390.0 | nM | 4.79 | Growth inhibition against human MCF-7 cell lines | 15189040 |
| KYSE-70 cell line | IC50 | = | 22530.0 | nM | 4.65 | Growth inhibition against human KYSE-70 cell lines | 15189040 |
| SISO | IC50 | = | 30890.0 | nM | 4.51 | Growth inhibition against human SISO cell lines | 15189040 |
| Plasmodium falciparum | IC50 | = | 64800.0 | nM | 4.19 | Antimalarial activity against Chloroquine-sensitive Plasmodium falciparum 3D7 in... | 36996716 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15189040 | 10.1021/jm0311036 | SISO | 2 |
| 15189040 | 10.1021/jm0311036 | 5637 | 2 |
| 15189040 | 10.1021/jm0311036 | KYSE-70 cell line | 2 |
| 15189040 | 10.1021/jm0311036 | RT-4 | 1 |
| 15189040 | 10.1021/jm0311036 | RT-112 | 1 |
| 15189040 | 10.1021/jm0311036 | KYSE-150 cell line | 1 |
| 15189040 | 10.1021/jm0311036 | KYSE-520 cell line | 1 |
| 15189040 | 10.1021/jm0311036 | YAPC | 1 |
| 15189040 | 10.1021/jm0311036 | LCLC-103H cell line | 1 |
| 15189040 | 10.1021/jm0311036 | DAN-G | 1 |
| 15189040 | 10.1021/jm0311036 | MCF7 | 1 |
| 15189040 | 10.1021/jm0311036 | TERT-RPE1 | 1 |
| 36996716 | 10.1016/j.ejmech.2023.115299 | Plasmodium falciparum | 1 |
Data from ChEMBL 36 via Core Engine