Compound Detail
CHEMBL3918764
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Cc1ccc(-c2ccc(O[C@H]3C[C@@H](C(=O)N[C@@H](Cc4ccc(OCc5ccc([N+](=O)[O-])cc5)cc4)C(=O)NS(=O)(=O)c4ccc(Cl)c([N+](=O)[O-])c4)N(C(=O)OC(C)(C)C)C3)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL3918764 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DHRMWUCZCKSJQI-FOQZPGKDSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
914.4
MW (Da)
7.70
ALogP
12
HBA
2
HBD
226.6
PSA (Ų)
0.08
QED
3
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.07
Ki 2 meas. best 6.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Induced myeloid leukemia cell differentiation protein Mcl-1 CHEMBL4361 | Ki | 6.52 | 6.52 | 300.0 | 1 |
| Apoptosis regulator Bcl-2 CHEMBL4860 | Ki | 6.12 | 6.12 | 750.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.07 | 4.8733 | 8450.0 | 3 |
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 | = | 300.0 | nM | 6.52 | Inhibition of 5-FAM-QEDIIRNIARHLAQVGDSMDRSIPPG binding to Mcl-1 (unknown origin)... | 27810438 |
| Apoptosis regulator Bcl-2 | Ki | = | 750.0 | nM | 6.12 | Inhibition of 5-FAM-QEDIIRNIARHLAQVGDSMDRSIPPG binding to Bcl-2 (unknown origin)... | 27810438 |
| NON-PROTEIN TARGET | IC50 | = | 8450.0 | nM | 5.07 | Antiproliferative activity against human PC3 cells measured after 48 hrs by MTT ... | 27810438 |
| NON-PROTEIN TARGET | IC50 | = | 16600.0 | nM | 4.78 | Antiproliferative activity against human K562 cells measured after 48 hrs by MTT... | 27810438 |
| NON-PROTEIN TARGET | IC50 | = | 16900.0 | nM | 4.77 | Antiproliferative activity against human MDA-MB-231 cells measured after 48 hrs ... | 27810438 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27810438 | 10.1016/j.bmc.2016.10.020 | NON-PROTEIN TARGET | 3 |
| 27810438 | 10.1016/j.bmc.2016.10.020 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 1 |
| 27810438 | 10.1016/j.bmc.2016.10.020 | Bcl-2-like protein 1 | 1 |
| 27810438 | 10.1016/j.bmc.2016.10.020 | Apoptosis regulator Bcl-2 | 1 |
Data from ChEMBL 36 via Core Engine