Compound Detail
CHEMBL1316847
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Basic Information
| ChEMBL ID | CHEMBL1316847 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SYAZUOOOZFIYOB-UHFFFAOYSA-N |
5
Targets
7
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
270.2
MW (Da)
-0.56
ALogP
8
HBA
0
HBD
95.6
PSA (Ų)
0.59
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 6.0
IC50 3 meas. best 7.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Lysine-specific demethylase 4C CHEMBL6175 | IC50 | 7.72 | 7.72 | 19.0 | 1 |
| No relevant target CHEMBL2362975 | EC50 | 6.0 | 6.0 | 1000.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 5.75 | 5.75 | 1800.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | EC50 | 5.51 | 5.2267 | 3100.0 | 3 |
| A549 CHEMBL392 | IC50 | 5.37 | 5.37 | 4300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Lysine-specific demethylase 4C | IC50 | = | 19.0 | nM | 7.72 | Inhibition of KDM4C (unknown origin) using methylated H3 peptide as substrate by... | 31784197 |
| No relevant target | EC50 | = | 1000.0 | nM | 6.0 | Induction of ROS generation assessed as generation of H2O2 measured as oxidation... | - |
| HepG2 | IC50 | = | 1800.0 | nM | 5.75 | Antiproliferative activity against human HepG2 cells assessed as reduction in ce... | 31784197 |
| NON-PROTEIN TARGET | EC50 | = | 3100.0 | nM | 5.51 | Cytotoxicity against human THLE cells assessed as ATP depletion after 72 hrs by ... | - |
| A549 | IC50 | = | 4300.0 | nM | 5.37 | Antiproliferative activity against human A549 cells assessed as reduction in cel... | 31784197 |
| NON-PROTEIN TARGET | EC50 | = | 5800.0 | nM | 5.24 | Cytotoxicity against human THLE cells assessed as ATP depletion after 24 hrs by ... | - |
| NON-PROTEIN TARGET | EC50 | = | 11700.0 | nM | 4.93 | Cytotoxicity against human THLE cells assessed as ATP depletion after 4 hrs by C... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1039/C3MD00149K | NON-PROTEIN TARGET | 4 |
| 31784197 | 10.1016/j.bmc.2019.115128 | ADMET | 3 |
| - | 10.1039/C3MD00149K | No relevant target | 1 |
| 31784197 | 10.1016/j.bmc.2019.115128 | Lysine-specific demethylase 4C | 1 |
| 31784197 | 10.1016/j.bmc.2019.115128 | HepG2 | 1 |
| 31784197 | 10.1016/j.bmc.2019.115128 | A549 | 1 |
| 31784197 | 10.1016/j.bmc.2019.115128 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine