Compound Detail
CHEMBL4070058
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Basic Information
| ChEMBL ID | CHEMBL4070058 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AEYIFKVDXWZVRJ-UHFFFAOYSA-N |
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
253.3
MW (Da)
-0.48
ALogP
5
HBA
4
HBD
103.0
PSA (Ų)
0.27
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.05
EC50 2 meas. best 4.94
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone acetyltransferase KAT2B CHEMBL5500 | IC50 | 6.05 | 6.0433 | 900.0 | 3 |
| Unchecked CHEMBL612545 | IC50 | 6.03 | 6.03 | 930.0 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 4.94 | 4.94 | 11520.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone acetyltransferase KAT2B | IC50 | = | 900.0 | nM | 6.05 | Displacement of biotinylated small molecule ligand from His/FLAG-tagged PCAF bro... | 28002667 |
| Histone acetyltransferase KAT2B | IC50 | = | 900.0 | nM | 6.05 | Inhibition of FITC-labeled Tat peptide binding to GST-fused PCAF bromodomain (71... | 30998845 |
| Histone acetyltransferase KAT2B | IC50 | = | 930.0 | nM | 6.03 | Inhibition of FITC-labelled Tat-AcK50 peptide binding to GST-fused PCAF bromodom... | 29170712 |
| Unchecked | IC50 | = | 930.0 | nM | 6.03 | Inhibition of GST-tagged PCAF bromodomain (unknown origin) interaction with Tat-... | 36695774 |
| Human immunodeficiency virus 1 | EC50 | = | 11520.0 | nM | 4.94 | Antiviral activity against HIV1 3B infected in human C8166 cells assessed as red... | 29170712 |
| Human immunodeficiency virus 1 | EC50 | = | 11520.0 | nM | 4.94 | Antiviral activity against HIV1 | 36695774 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28002667 | 10.1021/acs.jmedchem.6b01566 | Histone acetyltransferase KAT2B | 1 |
| 29170712 | 10.1039/C6MD00373G | Human immunodeficiency virus 1 | 1 |
| 29170712 | 10.1039/C6MD00373G | Histone acetyltransferase KAT2B | 1 |
| 30998845 | 10.1021/acs.jmedchem.9b00096 | Histone acetyltransferase KAT2B | 1 |
| 36695774 | 10.1021/acs.jmedchem.2c01638 | Unchecked | 1 |
| 36695774 | 10.1021/acs.jmedchem.2c01638 | Human immunodeficiency virus 1 | 1 |
Data from ChEMBL 36 via Core Engine