Compound Detail
CHEMBL5403706
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Cn1nc2cc1CSc1cc(c3ccccc3c1)OCCCc1c(C(=O)O)n(C)c3c(c(Cl)ccc13)-c1c(cnn1C)CSC2
Basic Information
| ChEMBL ID | CHEMBL5403706 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MNEITBNKIZISIA-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
658.2
MW (Da)
7.87
ALogP
9
HBA
1
HBD
87.1
PSA (Ų)
0.19
QED
2
Ro5 Violations
1
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 10.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Induced myeloid leukemia cell differentiation protein Mcl-1 CHEMBL4361 | Ki | 10.16 | 9.06 | 0.1 | 2 |
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 | = | 0.069 | nM | 10.16 | Displacement of Cy5-labeled BIM BH3 peptide (H3N-(C/Cy5Mal)-WIAQELRRIGDEFN-OH) f... | 37465311 |
| Induced myeloid leukemia cell differentiation protein Mcl-1 | Ki | = | 11.0 | nM | 7.96 | Displacement of Cy5-labeled BIM BH3 peptide (H3N-(C/Cy5Mal)-WIAQELRRIGDEFN-OH) f... | 37465311 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37465311 | 10.1021/acsmedchemlett.3c00141 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 2 |
| 37465311 | 10.1021/acsmedchemlett.3c00141 | MOLP-8 | 2 |
| 37465311 | 10.1021/acsmedchemlett.3c00141 | Unchecked | 2 |
| 37465311 | 10.1021/acsmedchemlett.3c00141 | No relevant target | 2 |
Data from ChEMBL 36 via Core Engine