Compound Detail
CHEMBL118009
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Basic Information
| ChEMBL ID | CHEMBL118009 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JTYKDXRADVCINF-DHZHZOJOSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
15
Publications
0
Known Names
Molecular Properties
265.3
MW (Da)
4.00
ALogP
3
HBA
1
HBD
52.5
PSA (Ų)
0.71
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.68
EC50 1 meas. best 6.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nuclear factor NF-kappa-B complex CHEMBL2094258 | EC50 | 6.2 | 6.2 | 637.0 | 1 |
| LCLC-103H cell line CHEMBL614066 | IC50 | 5.68 | 5.68 | 2110.0 | 1 |
| 5637 CHEMBL612565 | IC50 | 4.7 | 4.7 | 20050.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nuclear factor NF-kappa-B complex | EC50 | = | 637.0 | nM | 6.2 | PUBCHEM_BIOASSAY: Name: High Throughput Screen to Identify Compounds that increa... | - |
| LCLC-103H cell line | IC50 | = | 2110.0 | nM | 5.68 | Growth inhibition against human LCLC-103H cell lines | 15189040 |
| 5637 | IC50 | = | 20050.0 | nM | 4.7 | Growth inhibition against human 5637 cell lines | 15189040 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15189040 | 10.1021/jm0311036 | SISO | 2 |
| 15189040 | 10.1021/jm0311036 | LCLC-103H cell line | 2 |
| 15189040 | 10.1021/jm0311036 | 5637 | 2 |
| 15189040 | 10.1021/jm0311036 | KYSE-70 cell line | 2 |
| 15189040 | 10.1021/jm0311036 | KYSE-510 | 1 |
| 15189040 | 10.1021/jm0311036 | RT-4 | 1 |
| 15189040 | 10.1021/jm0311036 | RT-112 | 1 |
| 15189040 | 10.1021/jm0311036 | KYSE-150 cell line | 1 |
| 15189040 | 10.1021/jm0311036 | KYSE-520 cell line | 1 |
| 15189040 | 10.1021/jm0311036 | YAPC | 1 |
| 15189040 | 10.1021/jm0311036 | DAN-G | 1 |
| 15189040 | 10.1021/jm0311036 | MCF7 | 1 |
| 15189040 | 10.1021/jm0311036 | TERT-RPE1 | 1 |
| 22082667 | 10.1016/j.bmc.2011.10.062 | Botulinum neurotoxin type A | 1 |
| 22082667 | 10.1016/j.bmc.2011.10.062 | Lethal factor | 1 |
Data from ChEMBL 36 via Core Engine