Compound Detail
CHEMBL99594
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Basic Information
| ChEMBL ID | CHEMBL99594 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VFUQPOSQUAVDEZ-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
177.2
MW (Da)
1.90
ALogP
3
HBA
0
HBD
22.0
PSA (Ų)
0.65
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 4.87
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hexokinase CHEMBL1741201 | IC50 | 4.87 | 4.87 | 13513.7 | 1 |
| Histone acetyltransferase p300 CHEMBL3784 | IC50 | 4.64 | 4.64 | 23000.0 | 1 |
| Histone acetyltransferase KAT2B CHEMBL5500 | IC50 | 4.55 | 4.55 | 28000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hexokinase | IC50 | = | 13513.67 | nM | 4.87 | PUBCHEM_BIOASSAY: Confirmation assay for inhibitors of Trypanosoma brucei hexoki... | - |
| Histone acetyltransferase p300 | IC50 | = | 23000.0 | nM | 4.64 | Inhibition of GST-fused recombinant HAT p300 expressed in Escherichia coli by fi... | 19101154 |
| Histone acetyltransferase KAT2B | IC50 | = | 28000.0 | nM | 4.55 | Inhibition of GST-fused recombinant HAT PCAF expressed in Escherichia coli by fi... | 19101154 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(01)80782-4 | Bos taurus | 1 |
| 19101154 | 10.1016/j.bmc.2008.11.079 | Histone acetyltransferase KAT2B | 1 |
| 19101154 | 10.1016/j.bmc.2008.11.079 | Histone acetyltransferase p300 | 1 |
| 19819597 | 10.1016/j.ejmech.2009.09.019 | Staphylococcus aureus | 1 |
| 19819597 | 10.1016/j.ejmech.2009.09.019 | Staphylococcus epidermidis | 1 |
| 19819597 | 10.1016/j.ejmech.2009.09.019 | Escherichia coli | 1 |
| 19819597 | 10.1016/j.ejmech.2009.09.019 | Salmonella typhimurium | 1 |
| 19819597 | 10.1016/j.ejmech.2009.09.019 | Pseudomonas aeruginosa | 1 |
Data from ChEMBL 36 via Core Engine