Compound Detail
CHEMBL9687
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Basic Information
| ChEMBL ID | CHEMBL9687 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VYESEQLQFXUROZ-UHFFFAOYSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names
Molecular Properties
254.3
MW (Da)
3.40
ALogP
3
HBA
0
HBD
35.5
PSA (Ų)
0.82
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.83
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] B CHEMBL2039 | IC50 | 5.83 | 5.83 | 1470.0 | 1 |
| Aromatase CHEMBL1978 | IC50 | 5.1 | 4.8475 | 8000.0 | 4 |
| MCF7 CHEMBL387 | IC50 | 4.45 | 4.45 | 35700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] B | IC50 | = | 1470.0 | nM | 5.83 | Inhibition of human recombinant MAOB expressed in BTI-TN-5B1-4 cells by para-tyr... | 20045650 |
| Aromatase | IC50 | = | 8000.0 | nM | 5.1 | In vitro inhibition of [1,2,6,7-3H]-androstenedione binding to human placental m... | 11909717 |
| Aromatase | IC50 | = | 8000.0 | nM | 5.1 | Inhibition of aromatase activity in human placental microsomes | 12270163 |
| Aromatase | IC50 | = | 8000.0 | nM | 5.1 | Inhibition of human aromatase in placental microsomes | 18042388 |
| MCF7 | IC50 | = | 35700.0 | nM | 4.45 | The compound was tested for antiproliferative activity against MCF-7 human breas... | 11720850 |
| Aromatase | IC50 | = | 80352.61 | nM | 4.09 | Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins fo... | 28622580 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18042388 | 10.1016/j.bmc.2007.10.057 | Aromatase | 2 |
| 19592245 | 10.1016/j.bmcl.2009.06.073 | Glucocorticoid receptor | 2 |
| 11909717 | 10.1016/s0960-894x(02)00072-0 | Aromatase | 1 |
| 11720850 | 10.1016/s0960-894x(01)00617-5 | MCF7 | 1 |
| 12270163 | 10.1016/s0960-894x(02)00565-6 | Aromatase | 1 |
| 19307119 | 10.1016/j.bmcl.2009.03.017 | HEK293 | 1 |
| 19592245 | 10.1016/j.bmcl.2009.06.073 | Androgen receptor | 1 |
| 20045650 | 10.1016/j.bmc.2009.12.029 | Unchecked | 1 |
| 20045650 | 10.1016/j.bmc.2009.12.029 | Amine oxidase [flavin-containing] B | 1 |
| 20045650 | 10.1016/j.bmc.2009.12.029 | Amine oxidase [flavin-containing] A | 1 |
| 26690274 | 10.1021/acs.jnatprod.5b00774 | MCF7 | 1 |
| 26690274 | 10.1021/acs.jnatprod.5b00774 | MDA-MB-231 | 1 |
| 28049590 | 10.1016/j.bmcl.2016.12.051 | [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial | 1 |
| 28622580 | 10.1016/j.ejmech.2017.05.041 | Aromatase | 1 |
Data from ChEMBL 36 via Core Engine