Compound Detail
CHEMBL3287293
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Basic Information
| ChEMBL ID | CHEMBL3287293 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PHCCZZHEZZPUGG-UHFFFAOYSA-N |
3
Targets
5
Activities
3
Assay Types
4
PK Parameters
8
Publications
0
Known Names
Molecular Properties
436.5
MW (Da)
4.27
ALogP
7
HBA
2
HBD
95.4
PSA (Ų)
0.50
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 3 meas. best 8.0
IC50 1 meas. best 7.04
Ki 1 meas. best 7.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bcl-2-like protein 1 CHEMBL4625 | Kd | 8.0 | 8.0 | 10.0 | 1 |
| Bcl-2-like protein 1 CHEMBL4625 | Ki | 7.19 | 7.19 | 65.0 | 1 |
| Bcl-2-like protein 1 CHEMBL4625 | IC50 | 7.04 | 7.04 | 91.0 | 1 |
| Bcl-2-like protein 2 CHEMBL4677 | Kd | 5.11 | 5.11 | 7800.0 | 1 |
| Apoptosis regulator Bcl-2 CHEMBL4860 | Kd | 5.04 | 5.04 | 9200.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 0.47 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 16.0 | % | Rattus norvegicus |
| T1/2 | 6.0 | hr | Rattus norvegicus |
| T1/2 | 1392.0 | hr | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bcl-2-like protein 1 | Kd | = | 10.0 | nM | 8.0 | Binding affinity to GST-tagged Bcl-Xl (unknown origin) by surface plasmon resona... | 24944740 |
| Bcl-2-like protein 1 | Ki | = | 65.0 | nM | 7.19 | Inhibition of F-Bak (GQVGRQLAIIGDK(6-FAM)INR-amide probe binding to BCL-xl (unkn... | 33062160 |
| Bcl-2-like protein 1 | IC50 | = | 91.0 | nM | 7.04 | Displacement of 26-mer BIMBH3 peptide from GST-tagged Bcl-Xl (unknown origin) by... | 24944740 |
| Bcl-2-like protein 2 | Kd | = | 7800.0 | nM | 5.11 | Binding affinity to Bcl-w (unknown origin) by surface plasmon resonance assay | 24944740 |
| Apoptosis regulator Bcl-2 | Kd | = | 9200.0 | nM | 5.04 | Binding affinity to Bcl-2 (unknown origin) by surface plasmon resonance assay | 24944740 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24944740 | 10.1021/ml500030p | Rattus norvegicus | 4 |
| 24944740 | 10.1021/ml500030p | Bcl-2-like protein 1 | 2 |
| 24944740 | 10.1021/ml500030p | MEF | 1 |
| 24944740 | 10.1021/ml500030p | Apoptosis regulator Bcl-2 | 1 |
| 24944740 | 10.1021/ml500030p | Bcl-2-like protein 2 | 1 |
| 24944740 | 10.1021/ml500030p | Induced myeloid leukemia cell differentiation protein Mcl-1 | 1 |
| 33062160 | 10.1021/acsmedchemlett.9b00568 | Bcl-2-like protein 1 | 1 |
| 33062160 | 10.1021/acsmedchemlett.9b00568 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine