Compound Detail
CHEMBL3342333
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CN(C)CC#Cc1ccc(OCCCc2sc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)cc1F
Basic Information
| ChEMBL ID | CHEMBL3342333 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CMJXJCGTPSKCLA-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
669.8
MW (Da)
6.33
ALogP
9
HBA
2
HBD
107.9
PSA (Ų)
0.13
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 11.0
EC50 1 meas. best 7.29
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bcl-2-like protein 1 CHEMBL4625 | Ki | 11.0 | 9.975 | 0.0 | 2 |
| NON-PROTEIN TARGET CHEMBL3879801 | EC50 | 7.29 | 7.29 | 51.0 | 1 |
| Apoptosis regulator Bcl-2 CHEMBL4860 | Ki | 7.06 | 7.06 | 88.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bcl-2-like protein 1 | Ki | = | 0.01 | nM | 11.0 | Inhibition of BCL-XL (unknown origin) incubated for 1 hr by TR-FRET assay | 25313317 |
| Bcl-2-like protein 1 | Ki | = | 1.12 | nM | 8.95 | Inhibition of BCL-XL (unknown origin) incubated for 1 hr in presence of 1% human... | 25313317 |
| NON-PROTEIN TARGET | EC50 | = | 51.0 | nM | 7.29 | Cytotoxicity against BCL-XL-dependent human NCI-H146 cells in presence of 10% hu... | 25313317 |
| Apoptosis regulator Bcl-2 | Ki | = | 88.0 | nM | 7.06 | Inhibition of BCL-2 (unknown origin) incubated for 1 hr by TR-FRET assay | 25313317 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25313317 | 10.1021/ml5001867 | Bcl-2-like protein 1 | 2 |
| 25313317 | 10.1021/ml5001867 | Apoptosis regulator Bcl-2 | 1 |
| 25313317 | 10.1021/ml5001867 | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine