Compound Detail
CHEMBL1394266
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Basic Information
| ChEMBL ID | CHEMBL1394266 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PIDBTJWOPOMOMX-UHFFFAOYSA-N |
5
Targets
5
Activities
3
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
283.3
MW (Da)
-0.04
ALogP
7
HBA
0
HBD
82.7
PSA (Ų)
0.66
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.54
EC50 1 meas. best 6.02
Kd 1 meas. best 6.25
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Lysine-specific demethylase 4C CHEMBL6175 | IC50 | 7.54 | 7.54 | 29.0 | 1 |
| Unchecked CHEMBL612545 | Kd | 6.25 | 6.25 | 566.0 | 1 |
| BT-474 CHEMBL614529 | IC50 | 6.05 | 6.05 | 900.0 | 1 |
| Tyrosyl-DNA phosphodiesterase 2 CHEMBL2169736 | EC50 | 6.02 | 6.02 | 960.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 5.29 | 5.29 | 5100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Lysine-specific demethylase 4C | IC50 | = | 29.0 | nM | 7.54 | Inhibition of KDM4C (unknown origin) using methylated H3 peptide as substrate by... | 31784197 |
| Unchecked | Kd | = | 566.0 | nM | 6.25 | Binding affinity to His6-tagged TPR2A (unknown origin) assessed as reduction in ... | 31663736 |
| BT-474 | IC50 | = | 900.0 | nM | 6.05 | Antiproliferative activity against human BT-474 cells assessed as inhibition of ... | 28851503 |
| Tyrosyl-DNA phosphodiesterase 2 | EC50 | = | 960.0 | nM | 6.02 | Inhibition of TDP2 (unknown origin) using 4-nitrophenyl phenylphosphonate as sub... | 23859074 |
| HepG2 | IC50 | = | 5100.0 | nM | 5.29 | Antiproliferative activity against human HepG2 cells assessed as reduction in ce... | 31784197 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31784197 | 10.1016/j.bmc.2019.115128 | ADMET | 3 |
| 23859074 | 10.1021/jm400568p | Tyrosyl-DNA phosphodiesterase 2 | 2 |
| 23859074 | 10.1021/jm400568p | Tyrosyl-DNA phosphodiesterase 1 | 1 |
| 23859074 | 10.1021/jm400568p | DNA repair nuclease/redox regulator APEX1 | 1 |
| 31663736 | 10.1021/acs.jmedchem.9b00940 | Unchecked | 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 |
| 28851503 | 10.1016/j.ejmech.2017.08.009 | BT-474 | 1 |
Data from ChEMBL 36 via Core Engine