Compound Detail
CHEMBL1338085
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Basic Information
| ChEMBL ID | CHEMBL1338085 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XHYJWQYODXHYBK-UHFFFAOYSA-N |
5
Targets
6
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
283.3
MW (Da)
2.51
ALogP
4
HBA
1
HBD
77.6
PSA (Ų)
0.40
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.97
EC50 2 meas. best 6.39
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Krueppel-like factor 5 CHEMBL1293249 | IC50 | 6.97 | 6.97 | 107.3 | 1 |
| Luciferin 4-monooxygenase CHEMBL5567 | EC50 | 6.39 | 6.39 | 407.0 | 1 |
| Unchecked CHEMBL612545 | EC50 | 5.92 | 5.92 | 1197.0 | 1 |
| COUP transcription factor 2 CHEMBL1961790 | IC50 | 4.66 | 4.66 | 22122.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.56 | 4.56 | 27800.0 | 1 |
| Tegument protein VP16 CHEMBL4218 | IC50 | 4.43 | 4.43 | 36737.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Krueppel-like factor 5 | IC50 | = | 107.33 | nM | 6.97 | PUBCHEM_BIOASSAY: Luminescence-based dose response cell-based high throughput sc... | - |
| Luciferin 4-monooxygenase | EC50 | = | 407.0 | nM | 6.39 | PUBCHEM_BIOASSAY: Luminescence Biochemical Dose Response HTS to Identify Inhibit... | - |
| Unchecked | EC50 | = | 1197.0 | nM | 5.92 | PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi... | - |
| COUP transcription factor 2 | IC50 | = | 22122.0 | nM | 4.66 | PubChem BioAssay. Luminescence-based cell-based high throughput dose response as... | - |
| Unchecked | IC50 | = | 27800.0 | nM | 4.56 | PUBCHEM_BIOASSAY: Luminescence-based counterscreen assay for KLF5 inhibitors: do... | - |
| Tegument protein VP16 | IC50 | = | 36737.0 | nM | 4.43 | PubChem BioAssay. Counterscreen for inhibitors of COUP-TFII (NR2F2): Luminescenc... | - |
Data from ChEMBL 36 via Core Engine