Compound Detail
CHEMBL5408787
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C[C@@H]1[C@@H](C)C/C=C/[C@H](O)[C@@H]2OCC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O
Basic Information
| ChEMBL ID | CHEMBL5408787 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HTENFFZAIROFPI-DTAVDAQFSA-N |
1
Targets
1
Activities
1
Assay Types
2
PK Parameters
4
Publications
0
Known Names
Molecular Properties
615.2
MW (Da)
4.62
ALogP
7
HBA
2
HBD
105.2
PSA (Ų)
0.42
QED
1
Ro5 Violations
0
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 9.14
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 9.14 | 9.14 | 0.7 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 16.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 28.0 | mL.min-1.g-1 | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 0.72 | nM | 9.14 | Inhibition of terbium-labelled Mcl-1 (unknown origin)/Bim BH3 peptide (H3N-(C/Cy... | 37114951 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37114951 | 10.1021/acs.jmedchem.2c01953 | No relevant target | 4 |
| 37114951 | 10.1021/acs.jmedchem.2c01953 | ADMET | 2 |
| 37114951 | 10.1021/acs.jmedchem.2c01953 | Unchecked | 1 |
| 37114951 | 10.1021/acs.jmedchem.2c01953 | MOLP-8 | 1 |
Data from ChEMBL 36 via Core Engine