Compound Detail
CHEMBL4439691
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COc1ccc2c(c1)c(CC(=O)N[C@@H](Cc1ccc(OCc3ccc(C#N)cc3)cc1)C(=O)NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c(C)n2C(=O)c1ccc(Cl)cc1
Basic Information
| ChEMBL ID | CHEMBL4439691 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PMPMNHUHHQSFCC-QNGWXLTQSA-N |
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
854.7
MW (Da)
7.09
ALogP
11
HBA
2
HBD
199.7
PSA (Ų)
0.08
QED
3
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 4.41
Ki 2 meas. best 6.33
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Apoptosis regulator Bcl-2 CHEMBL4860 | Ki | 6.33 | 6.33 | 470.0 | 1 |
| Induced myeloid leukemia cell differentiation protein Mcl-1 CHEMBL4361 | Ki | 6.28 | 6.28 | 530.0 | 1 |
| PC-3 CHEMBL390 | IC50 | 4.41 | 4.41 | 39310.0 | 1 |
| K562 CHEMBL385 | IC50 | 4.31 | 4.31 | 49250.0 | 1 |
| Jurkat CHEMBL397 | IC50 | 4.08 | 4.08 | 83480.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Apoptosis regulator Bcl-2 | Ki | = | 470.0 | nM | 6.33 | Inhibition of 5-FAM-tagged Bid-BH3 peptide binding to Bcl2 (unknown origin) by f... | 31079964 |
| Induced myeloid leukemia cell differentiation protein Mcl-1 | Ki | = | 530.0 | nM | 6.28 | Inhibition of 5-FAM-tagged Bid-BH3 peptide binding to Mcl1 (unknown origin) by f... | 31079964 |
| PC-3 | IC50 | = | 39310.0 | nM | 4.41 | Antiproliferative activity against human PC3 cells assessed as reduction in cell... | 31079964 |
| K562 | IC50 | = | 49250.0 | nM | 4.31 | Antiproliferative activity against human K562 cells assessed as reduction in cel... | 31079964 |
| Jurkat | IC50 | = | 83480.0 | nM | 4.08 | Antiproliferative activity against human Jurkat cells assessed as reduction in c... | 31079964 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31079964 | 10.1016/j.bmc.2019.05.003 | Apoptosis regulator Bcl-2 | 3 |
| 31079964 | 10.1016/j.bmc.2019.05.003 | Bcl-2-like protein 1 | 1 |
| 31079964 | 10.1016/j.bmc.2019.05.003 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 1 |
| 31079964 | 10.1016/j.bmc.2019.05.003 | PC-3 | 1 |
| 31079964 | 10.1016/j.bmc.2019.05.003 | Jurkat | 1 |
| 31079964 | 10.1016/j.bmc.2019.05.003 | K562 | 1 |
Data from ChEMBL 36 via Core Engine