Compound Detail
CHEMBL201610
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Basic Information
| ChEMBL ID | CHEMBL201610 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JMSHSEQKUVZWNO-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
271.3
MW (Da)
3.98
ALogP
4
HBA
0
HBD
31.4
PSA (Ų)
0.72
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Luciferin 4-monooxygenase CHEMBL5150 | IC50 | 5.72 | 5.72 | 1900.0 | 1 |
| Luciferin 4-monooxygenase CHEMBL5567 | IC50 | 5.5 | 5.5 | 3200.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.28 | 4.28 | 52700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Luciferin 4-monooxygenase | IC50 | = | 1900.0 | nM | 5.72 | Inhibition of luciferin binding site of Photuris pennsylvanica luciferase by com... | 19215089 |
| Luciferin 4-monooxygenase | IC50 | = | 3200.0 | nM | 5.5 | Inhibition of luciferin binding site of Photinus pyralis luciferase by competiti... | 19215089 |
| MCF7 | IC50 | = | 52700.0 | nM | 4.28 | Anticancer activity against human MCF7 cells assessed as inhibition of cell grow... | 26994845 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19215089 | 10.1021/jm8014525 | Luciferin 4-monooxygenase | 5 |
| 16392802 | 10.1021/jm050942k | MCF7 | 2 |
| 16392802 | 10.1021/jm050942k | MDA-MB-468 | 2 |
| 21684753 | 10.1016/j.bmc.2011.05.052 | Unchecked | 2 |
| 16392802 | 10.1021/jm050942k | KM12 | 1 |
| 16392802 | 10.1021/jm050942k | HCC 2998 | 1 |
| 21397499 | 10.1016/j.bmcl.2011.02.064 | Tyrosinase | 1 |
| 21684753 | 10.1016/j.bmc.2011.05.052 | Beta-glucuronidase | 1 |
| 26994845 | 10.1016/j.ejmech.2016.02.061 | MCF7 | 1 |
Data from ChEMBL 36 via Core Engine