Compound Detail
CHEMBL1986081
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O=C(Cn1c2ccccc2c(=O)c2ccccc21)N/N=C/c1ccc(N2CCCC2)c([N+](=O)[O-])c1
Basic Information
| ChEMBL ID | CHEMBL1986081 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VCBBNVCMFCWCBV-JVWAILMASA-N |
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
469.5
MW (Da)
3.81
ALogP
7
HBA
1
HBD
109.8
PSA (Ų)
0.20
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 5.29
IC50 1 meas. best 6.08
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Induced myeloid leukemia cell differentiation protein Mcl-1 CHEMBL4361 | IC50 | 6.08 | 6.08 | 838.6 | 1 |
| Unchecked CHEMBL612545 | EC50 | 5.29 | 5.05 | 5082.0 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Induced myeloid leukemia cell differentiation protein Mcl-1 | IC50 | = | 838.62 | nM | 6.08 | PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibito... | - |
| Unchecked | EC50 | = | 5082.0 | nM | 5.29 | PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi... | - |
| Unchecked | EC50 | = | 5675.0 | nM | 5.25 | PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... | - |
| Unchecked | EC50 | = | 7938.0 | nM | 5.1 | PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... | - |
| Unchecked | EC50 | = | 27406.0 | nM | 4.56 | PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi... | - |
Data from ChEMBL 36 via Core Engine