Compound Detail
CHEMBL1509041
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CCN1CCN(Cc2ccc(NC(=O)c3cc(NC(=O)c4cncc(-c5ccc(C#N)cc5)c4)cc(OC)c3)cc2C(F)(F)F)CC1
Basic Information
| ChEMBL ID | CHEMBL1509041 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FXTAYCDVJNAKHY-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
642.7
MW (Da)
6.29
ALogP
7
HBA
2
HBD
110.6
PSA (Ų)
0.22
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.34
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 5.34 | 5.34 | 4549.0 | 1 |
| Ubiquitin-conjugating enzyme E2 N CHEMBL6089 | IC50 | 5.17 | 5.065 | 6691.0 | 2 |
| Bcl-2-related protein A1 CHEMBL1293239 | IC50 | 5.06 | 5.06 | 8760.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 4549.0 | nM | 5.34 | PUBCHEM_BIOASSAY: High Throughput Screen to Identify Inhibitors of Mycobacterium... | - |
| Ubiquitin-conjugating enzyme E2 N | IC50 | = | 6691.0 | nM | 5.17 | PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of U... | - |
| Bcl-2-related protein A1 | IC50 | = | 8760.0 | nM | 5.06 | PUBCHEM_BIOASSAY: Dose Response confirmation of UBC13 Polyubiquitin Inhibitors u... | - |
| Ubiquitin-conjugating enzyme E2 N | IC50 | = | 10931.0 | nM | 4.96 | PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of U... | - |
Data from ChEMBL 36 via Core Engine