Compound Detail
CHEMBL5207007
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COC(=O)N[C@@H](CCSC)C(=O)Oc1ccc(NC2=NC3C(=O)c4ccccc4C(=O)C3S2)cc1
Basic Information
| ChEMBL ID | CHEMBL5207007 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XVURAZQUIBWRHZ-XPQZIERPSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
513.6
MW (Da)
3.40
ALogP
10
HBA
2
HBD
123.2
PSA (Ų)
0.42
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| BCL2L2/BID CHEMBL5169271 | IC50 | 5.66 | 5.66 | 2210.0 | 1 |
| Induced myeloid leukemia cell differentiation protein Mcl-1/BH3-interacting domain death agonist CHEMBL3430886 | IC50 | 5.61 | 5.61 | 2470.0 | 1 |
| BCL2L10/BID CHEMBL5169272 | IC50 | 5.51 | 5.51 | 3100.0 | 1 |
| BCL2/BID CHEMBL5169265 | IC50 | 5.19 | 5.19 | 6430.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| BCL2L2/BID | IC50 | = | 2210.0 | nM | 5.66 | Inhibition of Bcl-W/Bid (unknown origin) by fluorescence polarization assay | 33333396 |
| Induced myeloid leukemia cell differentiation protein Mcl-1/BH3-interacting domain death agonist | IC50 | = | 2470.0 | nM | 5.61 | Inhibition of Mcl-1/Bid (unknown origin) by fluorescence polarization assay | 33333396 |
| BCL2L10/BID | IC50 | = | 3100.0 | nM | 5.51 | Inhibition of Bcl-B/Bid (unknown origin) by fluorescence polarization assay | 33333396 |
| BCL2/BID | IC50 | = | 6430.0 | nM | 5.19 | Inhibition of Bcl-2/Bid (unknown origin) by fluorescence polarization assay | 33333396 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33333396 | 10.1016/j.ejmech.2020.113038 | Induced myeloid leukemia cell differentiation protein Mcl-1/BH3-interacting domain death agonist | 1 |
| 33333396 | 10.1016/j.ejmech.2020.113038 | Apoptosis regulator Bcl-2 | 1 |
| 33333396 | 10.1016/j.ejmech.2020.113038 | Bcl-2-like protein 2 | 1 |
| 33333396 | 10.1016/j.ejmech.2020.113038 | Bcl-2-like protein 10 | 1 |
| 33333396 | 10.1016/j.ejmech.2020.113038 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 1 |
| 33333396 | 10.1016/j.ejmech.2020.113038 | Bcl-2-like protein 1 | 1 |
| 33333396 | 10.1016/j.ejmech.2020.113038 | Bcl-2-related protein A1 | 1 |
| 33333396 | 10.1016/j.ejmech.2020.113038 | BCL2A1/BID | 1 |
| 33333396 | 10.1016/j.ejmech.2020.113038 | BCL2L10/BID | 1 |
| 33333396 | 10.1016/j.ejmech.2020.113038 | BCL2L2/BID | 1 |
| 33333396 | 10.1016/j.ejmech.2020.113038 | BCL2/BID | 1 |
| 33333396 | 10.1016/j.ejmech.2020.113038 | Bcl-xL/BH3-interacting domain death agonist | 1 |
Data from ChEMBL 36 via Core Engine