Compound Detail
CHEMBL4172927
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CC1=C[C@@H](/C=C(\Cl)c2ccc(C(=O)O)cc2)[C@]2(C(=O)O)C=C[C@@H](CCOC(=O)c3ccc(Oc4ccc(NC(=O)COc5ccc(C)cc5)cc4)cc3)C[C@@H]2C1
Basic Information
| ChEMBL ID | CHEMBL4172927 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PTYPKHLFYWABFM-HOTQTGMESA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
776.3
MW (Da)
9.56
ALogP
7
HBA
3
HBD
148.5
PSA (Ų)
0.08
QED
2
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Apoptosis regulator Bcl-2 CHEMBL4860 | Ki | 7.05 | 7.05 | 90.0 | 1 |
| Induced myeloid leukemia cell differentiation protein Mcl-1 homolog CHEMBL5768 | Ki | 6.34 | 6.34 | 460.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Apoptosis regulator Bcl-2 | Ki | = | 90.0 | nM | 7.05 | Inhibition of FITC-Ahx-Bim-OH binding to human Bcl2 isoform 2 after 2 hrs by flu... | 29453135 |
| Induced myeloid leukemia cell differentiation protein Mcl-1 homolog | Ki | = | 460.0 | nM | 6.34 | Inhibition of FITC-Ahx-Bid-OH binding to mouse DN150/DC25 Mcl-1 after 2 hrs by f... | 29453135 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29453135 | 10.1016/j.ejmech.2018.01.100 | Apoptosis regulator Bcl-2 | 1 |
| 29453135 | 10.1016/j.ejmech.2018.01.100 | Induced myeloid leukemia cell differentiation protein Mcl-1 homolog | 1 |
| 29453135 | 10.1016/j.ejmech.2018.01.100 | Bcl-2-like protein 1 | 1 |
Data from ChEMBL 36 via Core Engine