Compound Detail
CHEMBL1957037
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Basic Information
| ChEMBL ID | CHEMBL1957037 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ADFCQWZHKCXPAJ-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
242.3
MW (Da)
2.82
ALogP
3
HBA
2
HBD
49.7
PSA (Ų)
0.81
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MCF7 CHEMBL387 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
| Estrogen receptor CHEMBL2724 | IC50 | 5.78 | 5.78 | 1659.6 | 1 |
| Urease subunit alpha/Urease subunit beta CHEMBL3885651 | IC50 | 4.03 | 4.03 | 92900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MCF7 | IC50 | = | 1000.0 | nM | 6.0 | Antiproliferative activity against human MCF7 cells assessed as inhibition of ce... | 33257172 |
| Estrogen receptor | IC50 | = | 1659.59 | nM | 5.78 | Displacement of [3H]estradiol from rat uterine cytosolic estrogen receptor | 22377671 |
| Urease subunit alpha/Urease subunit beta | IC50 | = | 92900.0 | nM | 4.03 | Inhibition of Helicobacter pylori ATCC 43504 urease-mediated ammonia production ... | 23567958 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22377671 | 10.1016/j.bmc.2012.02.008 | Aorta | 4 |
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 2 |
| 22377671 | 10.1016/j.bmc.2012.02.008 | Estrogen receptor | 1 |
| 23567958 | 10.1016/j.ejmech.2013.03.016 | Urease subunit alpha/Urease subunit beta | 1 |
| - | 10.6019/CHEMBL4495564 | Replicase polyprotein 1ab | 1 |
| 33257172 | 10.1016/j.ejmech.2020.113037 | MCF7 | 1 |
Data from ChEMBL 36 via Core Engine