Compound Detail
CHEMBL356615
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Basic Information
| ChEMBL ID | CHEMBL356615 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GAEQLCPXSVUPJL-UHFFFAOYSA-N |
6
Targets
6
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
257.3
MW (Da)
2.83
ALogP
4
HBA
0
HBD
39.2
PSA (Ų)
0.83
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.29
EC50 2 meas. best 6.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma brucei CHEMBL612849 | EC50 | 6.48 | 6.48 | 330.0 | 1 |
| MDA-MB-468 CHEMBL614335 | IC50 | 6.29 | 6.29 | 510.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 6.25 | 6.25 | 560.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 6.22 | 6.22 | 600.0 | 1 |
| MRC5 CHEMBL614181 | EC50 | 5.96 | 5.96 | 1100.0 | 1 |
| HT-29 CHEMBL384 | IC50 | 5.58 | 5.58 | 2600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanosoma brucei | EC50 | = | 330.0 | nM | 6.48 | Antitrypanosomal activity against blood stream form of Trypanosoma brucei after ... | 22264753 |
| MDA-MB-468 | IC50 | = | 510.0 | nM | 6.29 | The compound was tested in vitro for its antitumor activity against human breast... | 10743960 |
| MCF7 | IC50 | = | 560.0 | nM | 6.25 | The compound was tested in vitro for its antitumor activity against human breast... | 10743960 |
| HCT-116 | IC50 | = | 600.0 | nM | 6.22 | The compound was tested in vitro for its antitumor activity against human colon ... | 10743960 |
| MRC5 | EC50 | = | 1100.0 | nM | 5.96 | Cytotoxicity against human MRC5 cells after 3 days by resazurin-based fluorescen... | 22264753 |
| HT-29 | IC50 | = | 2600.0 | nM | 5.58 | The compound was tested in vitro for its antitumor activity against human colon ... | 10743960 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12570375 | 10.1021/jm020984y | Panel NCI-60 (60 carcinoma cell lines) | 4 |
| 10743960 | 10.1016/s0960-894x(00)00027-5 | HCT-116 | 1 |
| 10743960 | 10.1016/s0960-894x(00)00027-5 | HT-29 | 1 |
| 10743960 | 10.1016/s0960-894x(00)00027-5 | MCF7 | 1 |
| 10743960 | 10.1016/s0960-894x(00)00027-5 | MDA-MB-468 | 1 |
| 12570375 | 10.1021/jm020984y | HCT-116 | 1 |
| 12570375 | 10.1021/jm020984y | SW-620 | 1 |
| 12570375 | 10.1021/jm020984y | ACHN | 1 |
| 22264753 | 10.1016/j.bmc.2011.12.018 | Trypanosoma brucei | 1 |
| 22264753 | 10.1016/j.bmc.2011.12.018 | MRC5 | 1 |
| 22264753 | 10.1016/j.bmc.2011.12.018 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine