Compound Detail
CHEMBL5419989
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COc1ccc2c3c(oc2c1)CN([C@@H](Cc1ccccc1)C(=O)Nc1ccc(C(=O)NO)cc1)CC3
Basic Information
| ChEMBL ID | CHEMBL5419989 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KRBROHHVEWJNNM-DEOSSOPVSA-N |
8
Targets
8
Activities
1
Assay Types
18
PK Parameters
14
Publications
0
Known Names
Molecular Properties
485.5
MW (Da)
4.17
ALogP
6
HBA
3
HBD
104.0
PSA (Ų)
0.27
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 8.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 1 CHEMBL325 | IC50 | 8.51 | 8.51 | 3.1 | 1 |
| Bel-7402 CHEMBL614279 | IC50 | 7.52 | 7.52 | 30.0 | 1 |
| Histone deacetylase 2 CHEMBL1937 | IC50 | 7.46 | 7.46 | 34.3 | 1 |
| Histone deacetylase 3 CHEMBL1829 | IC50 | 7.45 | 7.45 | 35.5 | 1 |
| Histone deacetylase 6 CHEMBL1865 | IC50 | 7.01 | 7.01 | 97.2 | 1 |
| HepG2 CHEMBL395 | IC50 | 6.92 | 6.92 | 120.0 | 1 |
| Huh-7 CHEMBL614039 | IC50 | 6.62 | 6.62 | 240.0 | 1 |
| AML12 CHEMBL5058625 | IC50 | 5.43 | 5.43 | 3690.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 14656.3 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 30459.6 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 1999.8 | ng.hr.mL-1 | Mus musculus |
| AUC | 405.8 | ng.hr.mL-1 | Mus musculus |
| Cmax | 18237.43 | nM | Rattus norvegicus |
| Cmax | 75318.2 | nM | Rattus norvegicus |
| Cmax | 984.47 | nM | Mus musculus |
| Cmax | 744.12 | nM | Mus musculus |
| F | 24.0 | % | Rattus norvegicus |
| F | 49.0 | % | Mus musculus |
| T1/2 | 1.19 | hr | Rattus norvegicus |
| T1/2 | 1.49 | hr | Rattus norvegicus |
| T1/2 | 1.39 | hr | Mus musculus |
| T1/2 | 1.08 | hr | Mus musculus |
| Tmax | 1.5 | hr | Rattus norvegicus |
| Tmax | 0.167 | hr | Rattus norvegicus |
| Tmax | 0.583 | hr | Mus musculus |
| Tmax | 0.083 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 1 | IC50 | = | 3.1 | nM | 8.51 | Inhibition of human recombinant HDAC1 using fluorogenic Boc-Lys (aetyl)-AMC as s... | 37498552 |
| Bel-7402 | IC50 | = | 30.0 | nM | 7.52 | Cytotoxicity against human Bel-7402 cells incubated for 72 hrs measured by MTT a... | 37498552 |
| Histone deacetylase 2 | IC50 | = | 34.3 | nM | 7.46 | Inhibition of HDAC2 (unknown origin) | 37498552 |
| Histone deacetylase 3 | IC50 | = | 35.5 | nM | 7.45 | Inhibition of HDAC3 (unknown origin) | 37498552 |
| Histone deacetylase 6 | IC50 | = | 97.2 | nM | 7.01 | Inhibition of HDAC6 (unknown origin) | 37498552 |
| HepG2 | IC50 | = | 120.0 | nM | 6.92 | Cytotoxicity against human HepG2 cells incubated for 72 hrs measured by MTT assa... | 37498552 |
| Huh-7 | IC50 | = | 240.0 | nM | 6.62 | Cytotoxicity against human Huh-7 cells incubated for 72 hrs measured by MTT assa... | 37498552 |
| AML12 | IC50 | = | 3690.0 | nM | 5.43 | Cytotoxicity against AML12 cells incubated for 72 hrs measured by MTT assay | 37498552 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37498552 | 10.1021/acs.jmedchem.3c01008 | Bel-7402 | 46 |
| 37498552 | 10.1021/acs.jmedchem.3c01008 | HepG2 | 32 |
| 37498552 | 10.1021/acs.jmedchem.3c01008 | ADMET | 24 |
| 37498552 | 10.1021/acs.jmedchem.3c01008 | Unchecked | 7 |
| 37498552 | 10.1021/acs.jmedchem.3c01008 | Huh-7 | 3 |
| 37498552 | 10.1021/acs.jmedchem.3c01008 | Mus musculus | 2 |
| 37498552 | 10.1021/acs.jmedchem.3c01008 | Histone deacetylase 1 | 1 |
| 37498552 | 10.1021/acs.jmedchem.3c01008 | AML12 | 1 |
| 37498552 | 10.1021/acs.jmedchem.3c01008 | Histone deacetylase 2 | 1 |
| 37498552 | 10.1021/acs.jmedchem.3c01008 | Histone deacetylase 3 | 1 |
| 37498552 | 10.1021/acs.jmedchem.3c01008 | Histone deacetylase 8 | 1 |
| 37498552 | 10.1021/acs.jmedchem.3c01008 | Histone deacetylase 4 | 1 |
| 37498552 | 10.1021/acs.jmedchem.3c01008 | Histone deacetylase 6 | 1 |
| 37498552 | 10.1021/acs.jmedchem.3c01008 | Histone deacetylase 11 | 1 |
Data from ChEMBL 36 via Core Engine