Compound Detail
CHEMBL1397270
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Basic Information
| ChEMBL ID | CHEMBL1397270 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JDEMVNYMYPJJIM-UHFFFAOYSA-N |
5
Targets
7
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
270.2
MW (Da)
0.24
ALogP
6
HBA
1
HBD
97.7
PSA (Ų)
0.50
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.28
EC50 2 meas. best 5.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Replicase polyprotein 1ab CHEMBL4523582 | IC50 | 6.28 | 6.28 | 530.0 | 1 |
| Beta-nerve growth factor CHEMBL1649058 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
| Tyrosyl-DNA phosphodiesterase 2 CHEMBL2169736 | EC50 | 5.46 | 5.46 | 3500.0 | 1 |
| Tyrosyl-DNA phosphodiesterase 2 CHEMBL2169736 | IC50 | 5.46 | 5.46 | 3500.0 | 1 |
| SARS-CoV-2 CHEMBL4303835 | EC50 | 4.7 | 4.7 | 20000.0 | 1 |
| High affinity nerve growth factor receptor CHEMBL2815 | IC50 | 4.48 | 4.48 | 33000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Replicase polyprotein 1ab | IC50 | = | 530.0 | nM | 6.28 | Inhibition of N-terminal 3xFlag-His6-tagged SARS-CoV-2 papain-like protease nsp3... | 35620927 |
| Beta-nerve growth factor | IC50 | = | 1000.0 | nM | 6.0 | Inhibition of NGF binding to p75NTR | 22227462 |
| Tyrosyl-DNA phosphodiesterase 2 | EC50 | = | 3500.0 | nM | 5.46 | Inhibition of human N-terminal His-tagged TDP2 expressed in Escherichia coli JM1... | 27687971 |
| Tyrosyl-DNA phosphodiesterase 2 | IC50 | = | 3500.0 | nM | 5.46 | Inhibition of TDP2 (unknown origin) using 4-nitrophenyl phenylphosphonate as sub... | 23859074 |
| SARS-CoV-2 | EC50 | = | 20000.0 | nM | 4.7 | Antiviral activity against SARS-CoV-2 infected in African green monkey Vero cell... | 35620927 |
| High affinity nerve growth factor receptor | IC50 | = | 33000.0 | nM | 4.48 | Inhibition of mouse NGF binding to TrkA (unknown origin) by SPR method | 27779399 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27779399 | 10.1021/acs.jmedchem.6b00964 | High affinity nerve growth factor receptor | 2 |
| 27779399 | 10.1021/acs.jmedchem.6b00964 | Tumor necrosis factor receptor superfamily member 16 | 2 |
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 2 |
| - | 10.6019/CHEMBL4808148 | Histone deacetylase 6 | 2 |
| 22227462 | 10.1016/j.bmc.2011.12.016 | Beta-nerve growth factor | 1 |
| 23859074 | 10.1021/jm400568p | Tyrosyl-DNA phosphodiesterase 2 | 1 |
| - | 10.21203/rs.3.rs-23951/v1 | SARS-CoV-2 | 1 |
| 27687971 | 10.1016/j.bmc.2016.09.045 | Tyrosyl-DNA phosphodiesterase 2 | 1 |
| - | 10.6019/CHEMBL4495564 | Replicase polyprotein 1ab | 1 |
| 35620927 | 10.1021/acs.jmedchem.2c00303 | Replicase polyprotein 1ab | 1 |
| 35620927 | 10.1021/acs.jmedchem.2c00303 | SARS-CoV-2 | 1 |
Data from ChEMBL 36 via Core Engine