Compound Detail
CHEMBL492977
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Basic Information
| ChEMBL ID | CHEMBL492977 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PESKYAXDUKYINS-ZFULPTHRSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
336.4
MW (Da)
4.44
ALogP
4
HBA
1
HBD
55.8
PSA (Ų)
0.46
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.27
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Transcription factor AP1 CHEMBL2111421 | IC50 | 5.27 | 5.27 | 5400.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.59 | 4.59 | 25900.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 4.5 | 4.5 | 31900.0 | 1 |
| LNCaP CHEMBL612518 | IC50 | 4.46 | 4.46 | 34700.0 | 1 |
| PC-3 CHEMBL390 | IC50 | 4.4 | 4.4 | 40000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Transcription factor AP1 | IC50 | = | 5400.0 | nM | 5.27 | Inhibition of Fos-Jun dimer formation (unknown origin) by EMSA method | 24831826 |
| MCF7 | IC50 | = | 25900.0 | nM | 4.59 | Antiproliferative activity against human MCF7 cells after 72 hrs by MTT assay | 19249204 |
| MDA-MB-231 | IC50 | = | 31900.0 | nM | 4.5 | Antiproliferative activity against human MDA-MB-231 cells after 72 hrs by MTT as... | 19249204 |
| LNCaP | IC50 | = | 34700.0 | nM | 4.46 | Antiproliferative activity against human LNCAP cells after 72 hrs by MTT assay | 19249204 |
| PC-3 | IC50 | = | 40000.0 | nM | 4.4 | Antiproliferative activity against human PC3 cells after 72 hrs by MTT assay | 19249204 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24275249 | 10.1016/j.ejmech.2013.10.073 | Molecular identity unknown | 4 |
| 19249204 | 10.1016/j.bmcl.2009.01.104 | PC-3 | 1 |
| 19249204 | 10.1016/j.bmcl.2009.01.104 | LNCaP | 1 |
| 19249204 | 10.1016/j.bmcl.2009.01.104 | MCF7 | 1 |
| 19249204 | 10.1016/j.bmcl.2009.01.104 | MDA-MB-231 | 1 |
| 24831826 | 10.1021/jm5004733 | Transcription factor AP1 | 1 |
| 30031653 | 10.1016/j.bmc.2018.07.027 | Amyloid-beta precursor protein | 1 |
Data from ChEMBL 36 via Core Engine