Compound Detail
CHEMBL5403974
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O=C(NO)c1ccc(NC(=O)[C@H](Cc2ccccc2)N2CCc3c(oc4cc5c(cc34)OCO5)C2)cc1
Basic Information
| ChEMBL ID | CHEMBL5403974 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | INQLKJPLRJINGT-QFIPXVFZSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
499.5
MW (Da)
3.89
ALogP
7
HBA
3
HBD
113.3
PSA (Ų)
0.27
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.13
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 1 CHEMBL325 | IC50 | 8.13 | 8.13 | 7.4 | 1 |
| Bel-7402 CHEMBL614279 | IC50 | 6.72 | 6.72 | 190.0 | 1 |
| Huh-7 CHEMBL614039 | IC50 | 6.28 | 6.28 | 520.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 6.26 | 6.26 | 550.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 1 | IC50 | = | 7.4 | nM | 8.13 | Inhibition of human recombinant HDAC1 using fluorogenic Boc-Lys (aetyl)-AMC as s... | 37498552 |
| Bel-7402 | IC50 | = | 190.0 | nM | 6.72 | Cytotoxicity against human Bel-7402 cells incubated for 72 hrs measured by MTT a... | 37498552 |
| Huh-7 | IC50 | = | 520.0 | nM | 6.28 | Cytotoxicity against human Huh-7 cells incubated for 72 hrs measured by MTT assa... | 37498552 |
| HepG2 | IC50 | = | 550.0 | nM | 6.26 | Cytotoxicity against human HepG2 cells incubated for 72 hrs measured by MTT assa... | 37498552 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37498552 | 10.1021/acs.jmedchem.3c01008 | Histone deacetylase 1 | 1 |
| 37498552 | 10.1021/acs.jmedchem.3c01008 | Bel-7402 | 1 |
| 37498552 | 10.1021/acs.jmedchem.3c01008 | HepG2 | 1 |
| 37498552 | 10.1021/acs.jmedchem.3c01008 | Huh-7 | 1 |
| 37498552 | 10.1021/acs.jmedchem.3c01008 | AML12 | 1 |
Data from ChEMBL 36 via Core Engine