Compound Detail
CHEMBL3754599
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Basic Information
| ChEMBL ID | CHEMBL3754599 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RKLGDOVXTWAECG-JYFOCSDGSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
380.4
MW (Da)
4.64
ALogP
5
HBA
1
HBD
65.0
PSA (Ų)
0.77
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| SW-620 CHEMBL612262 | IC50 | 5.35 | 5.35 | 4500.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.34 | 5.34 | 4600.0 | 1 |
| HT-1080 CHEMBL614580 | IC50 | 5.34 | 5.34 | 4600.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.1 | 5.1 | 7900.0 | 1 |
| A549 CHEMBL392 | IC50 | 4.99 | 4.99 | 10300.0 | 1 |
| NHDF CHEMBL614200 | IC50 | 4.86 | 4.86 | 13700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| SW-620 | IC50 | = | 4500.0 | nM | 5.35 | Cytotoxicity against human SW620 cells after 72 hrs by MTT assay | 30138803 |
| Unchecked | IC50 | = | 4600.0 | nM | 5.34 | Cytotoxicity against human EJ28 cells after 72 hrs by MTT assay | 30138803 |
| HT-1080 | IC50 | = | 4600.0 | nM | 5.34 | Cytotoxicity against human HT1080 cells after 72 hrs by MTT assay | 30138803 |
| MCF7 | IC50 | = | 7900.0 | nM | 5.1 | Cytotoxicity against human MCF7 cells after 72 hrs by MTT assay | 30138803 |
| A549 | IC50 | = | 10300.0 | nM | 4.99 | Cytotoxicity against human A549 cells after 72 hrs by MTT assay | 30138803 |
| NHDF | IC50 | = | 13700.0 | nM | 4.86 | Cytotoxicity against NHDF after 72 hrs by MTT assay | 30138803 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1039/C5MD00113G | RAW264.7 | 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 |
| - | 10.1039/C5MD00113G | ADMET | 1 |
| 30138803 | 10.1016/j.ejmech.2018.08.039 | NHDF | 1 |
Data from ChEMBL 36 via Core Engine