Compound Detail
CHEMBL1386228
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Basic Information
| ChEMBL ID | CHEMBL1386228 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NXPCCMVUKBCPFJ-UHFFFAOYSA-N |
3
Targets
8
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
335.4
MW (Da)
2.59
ALogP
5
HBA
1
HBD
81.7
PSA (Ų)
0.85
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 7 meas. best 6.45
IC50 1 meas. best 7.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 7.2 | 7.2 | 63.1 | 1 |
| BJ CHEMBL614358 | EC50 | 6.45 | 6.1333 | 353.0 | 3 |
| Unchecked CHEMBL612545 | EC50 | 6.17 | 6.08 | 682.0 | 3 |
| Cytochrome P450 2C9 CHEMBL3397 | EC50 | 5.4 | 5.4 | 3981.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 63.1 | nM | 7.2 | Inhibition of HIF-1 in human deferoxamine treated HCT-116 cells expressing HRE-b... | 21574568 |
| BJ | EC50 | = | 353.0 | nM | 6.45 | PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... | - |
| Unchecked | EC50 | = | 682.0 | nM | 6.17 | PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... | - |
| BJ | EC50 | = | 689.0 | nM | 6.16 | PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... | - |
| Unchecked | EC50 | = | 834.0 | nM | 6.08 | PUBCHEM_BIOASSAY: Luminescence Cell-Based HTS Dose Confirmation to Identify Inhi... | - |
| Unchecked | EC50 | = | 1017.0 | nM | 5.99 | PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response to Identify Inhibitors o... | - |
| BJ | EC50 | = | 1611.0 | nM | 5.79 | PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp... | - |
| Cytochrome P450 2C9 | EC50 | = | 3981.07 | nM | 5.4 | Inhibition of CYP2C9 after 30 mins by luminescence assay | 21574568 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21574568 | 10.1021/jm200272h | Unchecked | 1 |
| 21574568 | 10.1021/jm200272h | Cytochrome P450 2C9 | 1 |
Data from ChEMBL 36 via Core Engine