Compound Detail
CHEMBL5287750
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Basic Information
| ChEMBL ID | CHEMBL5287750 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DQRVEESLGDZHMJ-VOTSOKGWSA-N |
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
318.4
MW (Da)
4.85
ALogP
3
HBA
2
HBD
49.7
PSA (Ų)
0.66
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 1A CHEMBL3544905 | IC50 | 6.85 | 6.85 | 140.0 | 1 |
| HeLa CHEMBL399 | IC50 | 5.85 | 5.85 | 1410.0 | 1 |
| Aromatase CHEMBL1978 | IC50 | 5.57 | 5.57 | 2700.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.1 | 4.99 | 7960.0 | 2 |
| A549 CHEMBL392 | IC50 | 4.93 | 4.93 | 11800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 1A | IC50 | = | 140.0 | nM | 6.85 | Inhibtion of CYP1A (unknown origin) | 32485531 |
| HeLa | IC50 | = | 1410.0 | nM | 5.85 | Anticancer activity against human HeLa cells assessed as cell growth inhibition ... | 32485531 |
| Aromatase | IC50 | = | 2700.0 | nM | 5.57 | Inhibition of human Aromatase | 32485531 |
| Unchecked | IC50 | = | 7960.0 | nM | 5.1 | Anticancer activity against Lung adenocarcinoma cell line assessed as cell growt... | 32485531 |
| A549 | IC50 | = | 11800.0 | nM | 4.93 | Anticancer activity against human A549 cells assessed as cell growth inhibition ... | 32485531 |
| Unchecked | IC50 | = | 13200.0 | nM | 4.88 | Induction of NAD(P)H/quinone reductase activity (unknown origin) | 32485531 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32485531 | 10.1016/j.ejmech.2020.112356 | Aromatase | 2 |
| 32485531 | 10.1016/j.ejmech.2020.112356 | Unchecked | 2 |
| 32485531 | 10.1016/j.ejmech.2020.112356 | Cytochrome P450 1A | 1 |
| 32485531 | 10.1016/j.ejmech.2020.112356 | HeLa | 1 |
| 32485531 | 10.1016/j.ejmech.2020.112356 | A549 | 1 |
Data from ChEMBL 36 via Core Engine