Compound Detail
CHEMBL4527122
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Basic Information
| ChEMBL ID | CHEMBL4527122 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IKBHNADYMMDTRR-UHFFFAOYSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
294.4
MW (Da)
2.96
ALogP
3
HBA
2
HBD
42.5
PSA (Ų)
0.60
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 4.26
EC50 1 meas. best 5.33
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Transient receptor potential cation channel subfamily V member 1 CHEMBL4794 | EC50 | 5.33 | 5.33 | 4620.0 | 1 |
| A2058 CHEMBL613503 | IC50 | 4.26 | 4.26 | 55170.0 | 1 |
| SK-MEL-25 CHEMBL612706 | IC50 | 4.17 | 4.17 | 67190.0 | 1 |
| U-87 MG CHEMBL614247 | IC50 | 4.06 | 4.06 | 86950.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Transient receptor potential cation channel subfamily V member 1 | EC50 | = | 4620.0 | nM | 5.33 | Agonist activity at human TRPV1 expressed in HEK293T cells assessed as increase ... | 31104785 |
| A2058 | IC50 | = | 55170.0 | nM | 4.26 | Cytotoxicity against human A2058 cells assessed as decrease in cell viability in... | 31104785 |
| SK-MEL-25 | IC50 | = | 67190.0 | nM | 4.17 | Cytotoxicity against human SK-MEL-25 cells assessed as decrease in cell viabilit... | 31104785 |
| U-87 MG | IC50 | = | 86950.0 | nM | 4.06 | Cytotoxicity against human U87 cells assessed as decrease in cell viability incu... | 31104785 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31104785 | 10.1016/j.bmc.2019.05.020 | A2058 | 21 |
| 31104785 | 10.1016/j.bmc.2019.05.020 | B16-F10 | 4 |
| 31104785 | 10.1016/j.bmc.2019.05.020 | Unchecked | 2 |
| 31104785 | 10.1016/j.bmc.2019.05.020 | Transient receptor potential cation channel subfamily V member 1 | 2 |
| 31104785 | 10.1016/j.bmc.2019.05.020 | U-87 MG | 1 |
| 31104785 | 10.1016/j.bmc.2019.05.020 | HeLa | 1 |
| 31104785 | 10.1016/j.bmc.2019.05.020 | SK-MEL-25 | 1 |
| 31104785 | 10.1016/j.bmc.2019.05.020 | MCF7 | 1 |
| 31104785 | 10.1016/j.bmc.2019.05.020 | HEK-293T | 1 |
| 31104785 | 10.1016/j.bmc.2019.05.020 | Transient receptor potential cation channel subfamily V member 6 | 1 |
| 31104785 | 10.1016/j.bmc.2019.05.020 | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine