Compound Detail
CHEMBL3393643
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CC(C)(C)OC(=O)Cn1cc(-c2ccc(C(=O)c3[nH]c(Cl)c(Cl)c3-n3c(C(=O)c4ccc(-c5cn(CC(=O)OC(C)(C)C)nn5)cc4O)cc(Cl)c3Cl)c(O)c2)nn1
Basic Information
| ChEMBL ID | CHEMBL3393643 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GTKZZVXTALXMCX-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
872.5
MW (Da)
7.49
ALogP
15
HBA
3
HBD
209.3
PSA (Ų)
0.09
QED
3
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.29
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Induced myeloid leukemia cell differentiation protein Mcl-1/Bcl-2-like protein 11 CHEMBL3430887 | IC50 | 5.29 | 5.29 | 5100.0 | 1 |
| Bcl-xL/Bcl-2-like protein 11 CHEMBL3883287 | IC50 | 5.09 | 5.09 | 8100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Induced myeloid leukemia cell differentiation protein Mcl-1/Bcl-2-like protein 11 | IC50 | = | 5100.0 | nM | 5.29 | Inhibition of Mcl1/Bim (unknown origin) by ELISA | 25437618 |
| Bcl-xL/Bcl-2-like protein 11 | IC50 | = | 8100.0 | nM | 5.09 | Inhibition of Bcl-xL/Bim (unknown origin) by ELISA | 25437618 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25437618 | 10.1016/j.ejmech.2014.11.035 | MDA-MB-468 | 2 |
| 25437618 | 10.1016/j.ejmech.2014.11.035 | Induced myeloid leukemia cell differentiation protein Mcl-1/Bcl-2-like protein 11 | 1 |
| 25437618 | 10.1016/j.ejmech.2014.11.035 | Bcl-xL/Bcl-2-like protein 11 | 1 |
| 25437618 | 10.1016/j.ejmech.2014.11.035 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine