Compound Detail
CHEMBL207155
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C1=Cc2nc1cc1ccc([nH]1)c(-c1ccccc1)c1nc(cc3ccc([nH]3)c2-c2ccccc2)C=C1
Basic Information
| ChEMBL ID | CHEMBL207155 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FNNOEKVUXXVPAI-DUVOQLPESA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
462.6
MW (Da)
7.99
ALogP
2
HBA
2
HBD
57.4
PSA (Ų)
0.27
QED
1
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.25
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HCT-116 CHEMBL394 | IC50 | 8.25 | 8.25 | 5.7 | 2 |
| Signal transducer and activator of transcription 3 CHEMBL4026 | IC50 | 6.55 | 6.55 | 280.0 | 1 |
| Signal transducer and activator of transcription 1-alpha/beta CHEMBL6101 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HCT-116 | IC50 | = | 5.66 | nM | 8.25 | Cytotoxicity against human HCT116 cell line | 16722648 |
| HCT-116 | IC50 | = | 5.66 | nM | 8.25 | Phototoxicity against human HCT116 cells after 24 hrs irradiated with tungsten-h... | 19211252 |
| Signal transducer and activator of transcription 3 | IC50 | = | 280.0 | nM | 6.55 | Inhibition of STAT3 SH2 domain assessed as inhibition of STAT3 SH2-phosphotyrosi... | 22650325 |
| Signal transducer and activator of transcription 1-alpha/beta | IC50 | = | 10000.0 | nM | 5.0 | Inhibition of STAT1 SH2 domain assessed as inhibition of STAT1 SH2-phosphotyrosi... | 22650325 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19211252 | 10.1016/j.bmc.2009.01.035 | HCT-116 | 8 |
| 16722648 | 10.1021/jm050997m | HCT-116 | 2 |
| 23851117 | 10.1016/j.ejmech.2013.06.002 | Leishmania donovani | 2 |
| 22650325 | 10.1021/jm300207s | Signal transducer and activator of transcription 1-alpha/beta | 1 |
| 22650325 | 10.1021/jm300207s | Signal transducer and activator of transcription 3 | 1 |
| 23851117 | 10.1016/j.ejmech.2013.06.002 | Plasmodium falciparum | 1 |
| 23851117 | 10.1016/j.ejmech.2013.06.002 | ADMET | 1 |
| 23851117 | 10.1016/j.ejmech.2013.06.002 | Trypanosoma brucei brucei | 1 |
Data from ChEMBL 36 via Core Engine