Compound Detail
CHEMBL1096283
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Basic Information
| ChEMBL ID | CHEMBL1096283 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XRVMPTWWKLKLPB-UHFFFAOYSA-N |
4
Targets
7
Activities
2
Assay Types
1
PK Parameters
17
Publications
0
Known Names
Molecular Properties
337.3
MW (Da)
1.06
ALogP
7
HBA
0
HBD
82.7
PSA (Ų)
0.66
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.58
EC50 3 meas. best 6.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Replicase polyprotein 1ab CHEMBL4523582 | IC50 | 6.58 | 6.58 | 260.0 | 3 |
| Unchecked CHEMBL612545 | IC50 | 6.58 | 6.58 | 260.0 | 1 |
| Tyrosyl-DNA phosphodiesterase 2 CHEMBL2169736 | EC50 | 6.48 | 6.48 | 330.0 | 1 |
| SARS-CoV-2 CHEMBL4303835 | EC50 | 5.45 | 5.45 | 3550.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 2.333 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 260.0 | nM | 6.58 | Inhibition of SARS-CoV-2 3CL protease using self-quenched fluorogenic peptide as... | 34995923 |
| Replicase polyprotein 1ab | IC50 | = | 260.0 | nM | 6.58 | Inhibition of N-terminal MBP-tagged SARS CoV-2 Main protease by fluorescence bas... | 34798775 |
| Replicase polyprotein 1ab | IC50 | = | 260.0 | nM | 6.58 | Inhibition of N-terminal His6-tagged recombinant full length SARS-CoV-2 3CLpro e... | 37244162 |
| Replicase polyprotein 1ab | IC50 | = | 260.0 | nM | 6.58 | Inhibition of SARS-CoV-2 MPro transfected in Escherichia coli BL21 (DE3) measure... | 37659195 |
| Tyrosyl-DNA phosphodiesterase 2 | EC50 | = | 330.0 | nM | 6.48 | Inhibition of TDP2 (unknown origin) using 4-nitrophenyl phenylphosphonate as sub... | 23859074 |
| SARS-CoV-2 | EC50 | = | 3550.0 | nM | 5.45 | Antiviral activity against SARS CoV-2 USA_WA1/2020 infected in African green mon... | 34798775 |
| SARS-CoV-2 | EC50 | = | 3550.0 | nM | 5.45 | Antiviral activity against SARS-CoV-2 infected in African green monkey Vero E6 c... | 37659195 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 4 |
| 19786349 | 10.1016/j.bmcl.2009.09.021 | Liver microsomes | 2 |
| - | 10.6019/CHEMBL4808148 | Histone deacetylase 6 | 2 |
| - | 10.6019/CHEMBL4495564 | Replicase polyprotein 1ab | 2 |
| 23859074 | 10.1021/jm400568p | Tyrosyl-DNA phosphodiesterase 2 | 2 |
| - | 10.21203/rs.3.rs-23951/v1 | SARS-CoV-2 | 1 |
| 23859074 | 10.1021/jm400568p | DNA repair nuclease/redox regulator APEX1 | 1 |
| 23859074 | 10.1021/jm400568p | Tyrosyl-DNA phosphodiesterase 1 | 1 |
| 19786349 | 10.1016/j.bmcl.2009.09.021 | No relevant target | 1 |
| 34995923 | 10.1016/j.ejmech.2021.114046 | Unchecked | 1 |
| 34798775 | 10.1021/acs.jmedchem.1c00409 | Vero C1008 | 1 |
| 34798775 | 10.1021/acs.jmedchem.1c00409 | SARS-CoV-2 | 1 |
| 34798775 | 10.1021/acs.jmedchem.1c00409 | Replicase polyprotein 1ab | 1 |
| - | 10.6019/EOS300108 | HepG2 | 1 |
| 37244162 | 10.1016/j.ejmech.2023.115491 | Replicase polyprotein 1ab | 1 |
| 37659195 | 10.1016/j.ejmech.2023.115772 | SARS-CoV-2 | 1 |
| 37659195 | 10.1016/j.ejmech.2023.115772 | Replicase polyprotein 1ab | 1 |
Data from ChEMBL 36 via Core Engine