Compound Detail
CHEMBL5440607
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CC1=NN(c2ccc(C(=O)O)cc2)C(=O)/C1=C\c1cc(C(=O)c2ccccc2[N+](=O)[O-])c[nH]1
Basic Information
| ChEMBL ID | CHEMBL5440607 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KOXPUAJSJWZSTB-ODLFYWEKSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
444.4
MW (Da)
3.66
ALogP
6
HBA
2
HBD
146.0
PSA (Ų)
0.26
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.04
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone acetyltransferase p300 CHEMBL3784 | IC50 | 5.04 | 5.04 | 9100.0 | 1 |
| Histone acetyltransferase KAT8 CHEMBL1932912 | IC50 | 4.06 | 4.06 | 86200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone acetyltransferase p300 | IC50 | = | 9100.0 | nM | 5.04 | Inhibition of recombinant human KAT3B (1287 to 1673 residues) using histone H3 p... | 37155735 |
| Histone acetyltransferase KAT8 | IC50 | = | 86200.0 | nM | 4.06 | Inhibition of N-terminal 6His tagged KAT8 (173 to 458 residues) (unknown origin)... | 37155735 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37155735 | 10.1021/acs.jmedchem.2c01937 | Histone acetyltransferase KAT8 | 1 |
| 37155735 | 10.1021/acs.jmedchem.2c01937 | Histone acetyltransferase p300 | 1 |
| 37155735 | 10.1021/acs.jmedchem.2c01937 | Histone acetyltransferase KAT2B | 1 |
Data from ChEMBL 36 via Core Engine