Compound Detail
CHEMBL5183781
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O=C(Cn1nnnc1-c1ccccc1Oc1ccc(Cl)cc1Cl)NNC(=S)Nc1ccc([N+](=O)[O-])cc1
Basic Information
| ChEMBL ID | CHEMBL5183781 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SEKWJAUIQCFRKY-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
559.4
MW (Da)
4.37
ALogP
9
HBA
3
HBD
149.1
PSA (Ų)
0.17
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 5.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Induced myeloid leukemia cell differentiation protein Mcl-1/BH3-interacting domain death agonist CHEMBL3430886 | Ki | 5.7 | 5.7 | 2000.0 | 1 |
| BCL2/BID CHEMBL5169265 | Ki | 5.62 | 5.62 | 2400.0 | 1 |
| Bcl-xL/BH3-interacting domain death agonist CHEMBL3883285 | Ki | 5.52 | 5.52 | 3000.0 | 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/BH3-interacting domain death agonist | Ki | = | 2000.0 | nM | 5.7 | Binding affinity to Mcl-1/Bid (unknown origin) by fluorescence polarization assa... | 33333396 |
| BCL2/BID | Ki | = | 2400.0 | nM | 5.62 | Binding affinity to Bcl-2/Bid (unknown origin) by fluorescence polarization assa... | 33333396 |
| Bcl-xL/BH3-interacting domain death agonist | Ki | = | 3000.0 | nM | 5.52 | Binding affinity to Bcl-xL/Bid (unknown origin) by fluorescence polarization ass... | 33333396 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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 |
| 33333396 | 10.1016/j.ejmech.2020.113038 | Induced myeloid leukemia cell differentiation protein Mcl-1/BH3-interacting domain death agonist | 1 |
Data from ChEMBL 36 via Core Engine