Compound Detail
CHEMBL5203189
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Cc1cc2c(C(=O)NCC(C)c3ccccc3)c(O)c(O)cc2c(O)c1-c1c(C)cc2c(C(=O)NC[C@@H](C)c3ccccc3)c(O)c(O)cc2c1O
Basic Information
| ChEMBL ID | CHEMBL5203189 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RAYNZUHYMMLQQA-MIHMCVIASA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
700.8
MW (Da)
7.58
ALogP
8
HBA
8
HBD
179.6
PSA (Ų)
0.07
QED
3
Ro5 Violations
9
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MCL1-BAK1 complex CHEMBL3885523 | IC50 | 6.55 | 6.55 | 280.0 | 1 |
| Apoptosis regulator Bcl-2/Bcl-2 homologous antagonist/killer CHEMBL3885516 | IC50 | 6.5 | 6.5 | 320.0 | 1 |
| BCL2A1/BAK1 CHEMBL5169269 | IC50 | 6.14 | 6.14 | 730.0 | 1 |
| Bcl-xL/BAK CHEMBL3137283 | IC50 | 6.12 | 6.12 | 760.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MCL1-BAK1 complex | IC50 | = | 280.0 | nM | 6.55 | Inhibition of Mcl-1/Bak (unknown origin) | 33333396 |
| Apoptosis regulator Bcl-2/Bcl-2 homologous antagonist/killer | IC50 | = | 320.0 | nM | 6.5 | Inhibition of Bcl-2/Bak (unknown origin) | 33333396 |
| BCL2A1/BAK1 | IC50 | = | 730.0 | nM | 6.14 | Inhibition of Bfl-1/Bak (unknown origin) | 33333396 |
| Bcl-xL/BAK | IC50 | = | 760.0 | nM | 6.12 | Inhibition of Bcl-xL/Bak (unknown origin) | 33333396 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33333396 | 10.1016/j.ejmech.2020.113038 | Bcl-xL/BAK | 1 |
| 33333396 | 10.1016/j.ejmech.2020.113038 | Apoptosis regulator Bcl-2/Bcl-2 homologous antagonist/killer | 1 |
| 33333396 | 10.1016/j.ejmech.2020.113038 | MCL1-BAK1 complex | 1 |
| 33333396 | 10.1016/j.ejmech.2020.113038 | BCL2A1/BAK1 | 1 |
Data from ChEMBL 36 via Core Engine