Compound Detail
CHEMBL4167717
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C[C@@H]1CN(CC(=O)N2CC(C)(C)c3nnc(Cc4ccc(F)cc4F)cc32)[C@@H](CN2Cc3cc(C#N)ccc3C2=O)CN1
Basic Information
| ChEMBL ID | CHEMBL4167717 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MPWIGZHHNCNVOO-KBMIEXCESA-N |
3
Targets
3
Activities
1
Assay Types
1
PK Parameters
6
Publications
0
Known Names
Molecular Properties
585.7
MW (Da)
3.16
ALogP
7
HBA
1
HBD
105.5
PSA (Ų)
0.47
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Baculoviral IAP repeat-containing protein 2 CHEMBL5462 | IC50 | 9.0 | 9.0 | 1.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 8.28 | 8.28 | 5.2 | 1 |
| E3 ubiquitin-protein ligase XIAP CHEMBL4198 | IC50 | 7.8 | 7.8 | 16.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.7 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Baculoviral IAP repeat-containing protein 2 | IC50 | = | 1.0 | nM | 9.0 | Induction of intracellular cIAP1 degradation in human MDA-MB-231 cells after 2 h... | 30091600 |
| MDA-MB-231 | IC50 | = | 5.2 | nM | 8.28 | Antiproliferative activity against human MDA-MB-231 cells after 72 hrs by Alamar... | 30091600 |
| E3 ubiquitin-protein ligase XIAP | IC50 | = | 16.0 | nM | 7.8 | Inhibition of full length FLAG-tagged XIAP (unknown origin) interaction with ful... | 30091600 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30091600 | 10.1021/acs.jmedchem.8b00900 | No relevant target | 1 |
| 30091600 | 10.1021/acs.jmedchem.8b00900 | Cytochrome P450 3A4 | 1 |
| 30091600 | 10.1021/acs.jmedchem.8b00900 | Baculoviral IAP repeat-containing protein 2 | 1 |
| 30091600 | 10.1021/acs.jmedchem.8b00900 | E3 ubiquitin-protein ligase XIAP | 1 |
| 30091600 | 10.1021/acs.jmedchem.8b00900 | MDA-MB-231 | 1 |
| 30091600 | 10.1021/acs.jmedchem.8b00900 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine