Compound Detail
CHEMBL5186810
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O=C(O)C1C2CC(Sc3ccccc3[N+](=O)[O-])C(Cl)C2c2cc(Cl)cc3c2N1CC1CC=CC31
Basic Information
| ChEMBL ID | CHEMBL5186810 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WJEJCBPKPWKMSC-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
517.4
MW (Da)
6.07
ALogP
5
HBA
1
HBD
83.7
PSA (Ų)
0.23
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 6.28
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 | 6.28 | 6.28 | 530.0 | 1 |
| Induced myeloid leukemia cell differentiation protein Mcl-1 CHEMBL4361 | Ki | 6.28 | 6.28 | 530.0 | 1 |
| Apoptosis regulator Bcl-2 CHEMBL4860 | Ki | 4.82 | 4.82 | 15000.0 | 1 |
| BCL2/BID CHEMBL5169265 | Ki | 4.82 | 4.82 | 15000.0 | 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 | Ki | = | 530.0 | nM | 6.28 | Binding affinity to Mcl-1 (unknown origin) assessed as inhibition constant | 33333396 |
| Induced myeloid leukemia cell differentiation protein Mcl-1/BH3-interacting domain death agonist | Ki | = | 530.0 | nM | 6.28 | Binding affinity to Mcl-1/Bid (unknown origin) by fluorescence polarization assa... | 33333396 |
| Apoptosis regulator Bcl-2 | Ki | = | 15000.0 | nM | 4.82 | Binding affinity to Bcl-2 (unknown origin) assessed as inhibition constant | 33333396 |
| BCL2/BID | Ki | = | 15000.0 | nM | 4.82 | Binding affinity to Bcl-2/Bid (unknown origin) by fluorescence polarization assa... | 33333396 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33333396 | 10.1016/j.ejmech.2020.113038 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 1 |
| 33333396 | 10.1016/j.ejmech.2020.113038 | Apoptosis regulator Bcl-2 | 1 |
| 33333396 | 10.1016/j.ejmech.2020.113038 | Bcl-2-like protein 1 | 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 |
| 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