Compound Detail
CHEMBL1729758
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CCC[C@@H](CN1CCC[C@H]1CN1C(N)=NC[C@@H]1Cc1ccccc1)N1C[C@@H]([C@H](C)CC)N(CCCC2CCCC2)C1=N
Basic Information
| ChEMBL ID | CHEMBL1729758 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DDENXCKSMYUDOW-PNGGRJFUSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
577.9
MW (Da)
5.80
ALogP
5
HBA
2
HBD
75.2
PSA (Ų)
0.28
QED
2
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.07
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Ubiquitin-conjugating enzyme E2 N CHEMBL6089 | IC50 | 5.07 | 5.015 | 8521.0 | 2 |
| Exodeoxyribonuclease V CHEMBL2095232 | IC50 | 4.82 | 4.82 | 15157.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.79 | 4.775 | 16247.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Ubiquitin-conjugating enzyme E2 N | IC50 | = | 8521.0 | nM | 5.07 | PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of U... | - |
| Ubiquitin-conjugating enzyme E2 N | IC50 | = | 10857.0 | nM | 4.96 | PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of U... | - |
| Exodeoxyribonuclease V | IC50 | = | 15157.0 | nM | 4.82 | PUBCHEM_BIOASSAY: Counterscreen for AddAB inhibitors: absorbance-based bacterial... | - |
| Unchecked | IC50 | = | 16247.0 | nM | 4.79 | PUBCHEM_BIOASSAY: Absorbance-based bacterial cell-based high throughput dose res... | - |
| Unchecked | IC50 | = | 17503.0 | nM | 4.76 | PUBCHEM_BIOASSAY: Counterscreen for AddAB inhibitors: absorbance-based bacterial... | - |
Data from ChEMBL 36 via Core Engine