Compound Detail
CHEMBL1331084
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O=C(Nc1cnn(C23CC4CC(CC(C4)C2)C3)c1)c1cnn2c(C(F)(F)F)cc(-c3ccco3)nc12
Basic Information
| ChEMBL ID | CHEMBL1331084 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JROZBVPBTMTIPB-UHFFFAOYSA-N |
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
496.5
MW (Da)
5.38
ALogP
7
HBA
1
HBD
90.2
PSA (Ų)
0.41
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bcl-2-related protein A1 CHEMBL1293239 | IC50 | 5.77 | 5.345 | 1690.0 | 4 |
| Estrogen receptor CHEMBL206 | IC50 | 5.44 | 5.44 | 3639.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bcl-2-related protein A1 | IC50 | = | 1690.0 | nM | 5.77 | PUBCHEM_BIOASSAY: In Vitro Bfl-1 Dose Response Fluorescence Polarization Assay f... | - |
| Bcl-2-related protein A1 | IC50 | = | 1760.0 | nM | 5.75 | PUBCHEM_BIOASSAY: TR-FRET secondary assay for HTS discovery of chemical inhibito... | - |
| Estrogen receptor | IC50 | = | 3639.79 | nM | 5.44 | PUBCHEM_BIOASSAY: Estrogen Receptor-alpha Coactivator Binding Inhibitors Dose Re... | - |
| Bcl-2-related protein A1 | IC50 | = | 11200.0 | nM | 4.95 | PUBCHEM_BIOASSAY: HTS discovery of chemical inhibitors of anti-apoptotic protein... | - |
| Bcl-2-related protein A1 | IC50 | = | 12300.0 | nM | 4.91 | PUBCHEM_BIOASSAY: TR-FRET secondary assay for HTS discovery of chemical inhibito... | - |
Data from ChEMBL 36 via Core Engine