Compound Detail
CHEMBL5198484
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CC1=C[C@@H](/C=C(\C)c2ccc(C(=O)O)cc2)[C@]2(C(=O)O)C=C[C@@H](CCOC(=O)c3ccc(Oc4cccnc4)cc3)C[C@@H]2C1
Basic Information
| ChEMBL ID | CHEMBL5198484 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QGJJPEJOSVXUMF-JWZNTPTQSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
593.7
MW (Da)
7.45
ALogP
6
HBA
2
HBD
123.0
PSA (Ų)
0.18
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 6.97
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 | 6.97 | 6.97 | 106.0 | 1 |
| MCL1-BAK1 complex CHEMBL3885523 | Ki | 6.82 | 6.82 | 153.0 | 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 | = | 106.0 | nM | 6.97 | Binding affinity to Mcl-1/Bid (unknown origin) assessed as inhibition constant b... | 33333396 |
| MCL1-BAK1 complex | Ki | = | 153.0 | nM | 6.82 | Binding affinity to Mcl-1/Bak (unknown origin) assessed as inhibition constant b... | 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 | MCL1-BAK1 complex | 1 |
Data from ChEMBL 36 via Core Engine