Compound Detail
CHEMBL1394750
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CCC[C@@H](CN1CCC[C@H]1CN1C(N)=NC[C@H]1CC(C)C)N1C[C@@H](Cc2ccccc2)N(CCc2ccc(Cl)c(Cl)c2)C1=N
Basic Information
| ChEMBL ID | CHEMBL1394750 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IVHAEOHIIYNCPQ-SYQUUIDJSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
640.8
MW (Da)
6.38
ALogP
5
HBA
2
HBD
75.2
PSA (Ų)
0.25
QED
2
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Melanocortin receptor 4 CHEMBL259 | IC50 | 5.12 | 5.12 | 7648.0 | 1 |
| Ubiquitin-conjugating enzyme E2 N CHEMBL6089 | IC50 | 4.9 | 4.9 | 12518.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Melanocortin receptor 4 | IC50 | = | 7648.0 | nM | 5.12 | PUBCHEM_BIOASSAY: TRFRET-based cell-based high throughput dose response assay fo... | - |
| Ubiquitin-conjugating enzyme E2 N | IC50 | = | 12518.0 | nM | 4.9 | PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of U... | - |
| Ubiquitin-conjugating enzyme E2 N | IC50 | = | 12568.0 | nM | 4.9 | PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of U... | - |
Data from ChEMBL 36 via Core Engine