Compound Detail
CHEMBL2325761
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CCCn1c(C)c(C(=O)O)c(-c2cccc(N3CCN(c4ccc(NS(=O)(=O)c5ccc(N[C@H](CCN(C)C)CSc6ccccc6)c([N+](=O)[O-])c5)cc4)CC3)c2)c1-c1ccc(Cl)cc1
Basic Information
| ChEMBL ID | CHEMBL2325761 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XGCXOERULQVQAD-LDLOPFEMSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
936.6
MW (Da)
10.45
ALogP
11
HBA
3
HBD
153.3
PSA (Ų)
0.04
QED
3
Ro5 Violations
19
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bcl-2-like protein 1 CHEMBL4625 | IC50 | 8.09 | 8.09 | 8.2 | 1 |
| Apoptosis regulator Bcl-2 CHEMBL4860 | IC50 | 8.0 | 8.0 | 10.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 7.38 | 7.38 | 42.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bcl-2-like protein 1 | IC50 | = | 8.2 | nM | 8.09 | Binding affinity to BCL-XL (unknown origin) after 2 hrs by fluorescence polariza... | 23448298 |
| Apoptosis regulator Bcl-2 | IC50 | = | 10.0 | nM | 8.0 | Binding affinity to BCL2 (unknown origin) after 2 hrs by fluorescence polarizati... | 23448298 |
| NON-PROTEIN TARGET | IC50 | = | 42.0 | nM | 7.38 | Cytotoxicity against human NCI-H146 cells assessed as growth inhibition after 4 ... | 23448298 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23448298 | 10.1021/jm4001105 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 1 |
| 23448298 | 10.1021/jm4001105 | NON-PROTEIN TARGET | 1 |
| 23448298 | 10.1021/jm4001105 | Bcl-2-like protein 1 | 1 |
| 23448298 | 10.1021/jm4001105 | Apoptosis regulator Bcl-2 | 1 |
Data from ChEMBL 36 via Core Engine