Compound Detail
CHEMBL3105277
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Basic Information
| ChEMBL ID | CHEMBL3105277 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RANXKIYLTVWOIP-OTYYAQKOSA-N |
5
Targets
6
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
310.3
MW (Da)
5.18
ALogP
1
HBA
0
HBD
17.1
PSA (Ų)
0.70
QED
1
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 5.22
IC50 2 meas. best 5.78
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.78 | 5.69 | 1670.0 | 2 |
| Ca-Ski CHEMBL1075403 | EC50 | 5.22 | 5.22 | 6000.0 | 1 |
| Nuclear factor erythroid 2-related factor 2 CHEMBL1075094 | EC50 | 5.12 | 5.12 | 7600.0 | 1 |
| HeLa CHEMBL399 | EC50 | 5.08 | 5.08 | 8300.0 | 1 |
| Unchecked CHEMBL612545 | EC50 | 4.79 | 4.79 | 16400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 1670.0 | nM | 5.78 | Cytotoxicity against human NB4 cells assessed as reduction in cell viability aft... | 24960549 |
| NON-PROTEIN TARGET | IC50 | = | 2530.0 | nM | 5.6 | Cytotoxicity against human NB4-R1 cells assessed as reduction in cell viability ... | 24960549 |
| Ca-Ski | EC50 | = | 6000.0 | nM | 5.22 | Antiproliferative activity against human Ca-Ski cells assessed as cell growth in... | 32172081 |
| Nuclear factor erythroid 2-related factor 2 | EC50 | = | 7600.0 | nM | 5.12 | Activation of Nrf2 (unknown origin) expressed in human HepG2 cells after 5 hrs b... | 29223100 |
| HeLa | EC50 | = | 8300.0 | nM | 5.08 | Antiproliferative activity against human HeLa cells assessed as cell growth inhi... | 32172081 |
| Unchecked | EC50 | = | 16400.0 | nM | 4.79 | Antiproliferative activity against human MRC9 cells assessed as cell growth inhi... | 32172081 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24275249 | 10.1016/j.ejmech.2013.10.073 | Molecular identity unknown | 4 |
| 24960549 | 10.1021/jm401352a | NON-PROTEIN TARGET | 2 |
| 29223100 | 10.1016/j.ejmech.2017.11.048 | Nuclear factor erythroid 2-related factor 2 | 2 |
| 29223100 | 10.1016/j.ejmech.2017.11.048 | Luciferin 4-monooxygenase | 1 |
| 32172081 | 10.1016/j.ejmech.2020.112177 | Unchecked | 1 |
| 32172081 | 10.1016/j.ejmech.2020.112177 | HeLa | 1 |
| 32172081 | 10.1016/j.ejmech.2020.112177 | Ca-Ski | 1 |
Data from ChEMBL 36 via Core Engine