Compound Detail
CHEMBL4777255
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COc1c/c(=C2\C=c3ccccc3=N2)[nH]/c1=C\c1[nH]c(C)cc1C.CS(=O)(=O)O
Basic Information
| ChEMBL ID | CHEMBL4777255 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZVAGBRFUYHSUHA-LZOXOEDVSA-N |
| Parent Compound | CHEMBL4802292 |
| Active Moiety | CHEMBL4802292 |
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
317.4
MW (Da)
1.02
ALogP
2
HBA
2
HBD
53.2
PSA (Ų)
0.73
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.03
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aspartyl/asparaginyl beta-hydroxylase CHEMBL4680030 | IC50 | 5.03 | 4.905 | 9440.0 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aspartyl/asparaginyl beta-hydroxylase | IC50 | = | 9440.0 | nM | 5.03 | Inhibition of N-His6-tagged human AspH (315-755) expressed in Escherichia coli B... | 33069066 |
| Aspartyl/asparaginyl beta-hydroxylase | IC50 | = | 11900.0 | nM | 4.92 | Inhibition of N-His6-tagged human AspH (315-755) expressed in Escherichia coli B... | 33069066 |
| Aspartyl/asparaginyl beta-hydroxylase | IC50 | = | 13200.0 | nM | 4.88 | Inhibition of N-His6-tagged human AspH (315-755) expressed in Escherichia coli B... | 33069066 |
| Aspartyl/asparaginyl beta-hydroxylase | IC50 | = | 16400.0 | nM | 4.79 | Inhibition of N-His6-tagged human AspH (315-755) expressed in Escherichia coli B... | 33069066 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33069066 | 10.1016/j.bmc.2020.115675 | Aspartyl/asparaginyl beta-hydroxylase | 5 |
Data from ChEMBL 36 via Core Engine