Compound Detail
CHEMBL149352
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Basic Information
| ChEMBL ID | CHEMBL149352 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AKRVCGPAANXFME-UHFFFAOYSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
186.2
MW (Da)
1.57
ALogP
2
HBA
1
HBD
37.3
PSA (Ų)
0.72
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 6.12
IC50 2 meas. best 5.65
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma brucei CHEMBL612849 | EC50 | 6.12 | 6.12 | 750.0 | 1 |
| MRC5 CHEMBL614181 | EC50 | 5.77 | 5.77 | 1700.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 5.65 | 5.65 | 2220.0 | 1 |
| HT-29 CHEMBL384 | IC50 | 5.44 | 5.44 | 3630.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanosoma brucei | EC50 | = | 750.0 | nM | 6.12 | Antitrypanosomal activity against blood stream form of Trypanosoma brucei after ... | 22264753 |
| MRC5 | EC50 | = | 1700.0 | nM | 5.77 | Cytotoxicity against human MRC5 cells after 3 days by resazurin-based fluorescen... | 22264753 |
| HCT-116 | IC50 | = | 2220.0 | nM | 5.65 | Inhibitory activity against HCT116 colon cancer cell line | 12570375 |
| HT-29 | IC50 | = | 3630.0 | nM | 5.44 | Inhibitory activity against HT-29 colon cancer cell line | 12570375 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12570375 | 10.1021/jm020984y | Panel NCI-60 (60 carcinoma cell lines) | 4 |
| 12570375 | 10.1021/jm020984y | HCT-116 | 2 |
| 12570375 | 10.1021/jm020984y | SW-620 | 1 |
| 12570375 | 10.1021/jm020984y | ACHN | 1 |
| 12570375 | 10.1021/jm020984y | HT-29 | 1 |
| 12570375 | 10.1021/jm020984y | MCF7 | 1 |
| 12570375 | 10.1021/jm020984y | MDA-MB-468 | 1 |
| 12570375 | 10.1021/jm020984y | A549 | 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