Compound Detail
CHEMBL4649382
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CN1CCC(C(=O)N[C@@H](CCCCCC(=O)c2ccccn2)c2ncc(-c3ccccc3)[nH]2)CC1
Basic Information
| ChEMBL ID | CHEMBL4649382 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NBHIUHBQRKSJFW-DEOSSOPVSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
473.6
MW (Da)
4.80
ALogP
5
HBA
2
HBD
91.0
PSA (Ų)
0.31
QED
0
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 1 CHEMBL325 | IC50 | 6.82 | 6.82 | 150.0 | 1 |
| Histone deacetylase 2 CHEMBL1937 | IC50 | 6.62 | 6.62 | 240.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 1 | IC50 | = | 150.0 | nM | 6.82 | Inhibition of full length human recombinant FLAG-tagged HDAC1 expressed in HEK29... | 32676157 |
| Histone deacetylase 2 | IC50 | = | 240.0 | nM | 6.62 | Inhibition of full length human recombinant FLAG-tagged HDAC2 expressed in bacul... | 32676157 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32676157 | 10.1021/acsmedchemlett.0c00302 | Histone deacetylase 1 | 1 |
| 32676157 | 10.1021/acsmedchemlett.0c00302 | Histone deacetylase 2 | 1 |
| 32676157 | 10.1021/acsmedchemlett.0c00302 | Histone deacetylase 3/NCoR1 | 1 |
| 32676157 | 10.1021/acsmedchemlett.0c00302 | Histone deacetylase 6 | 1 |
| 32676157 | 10.1021/acsmedchemlett.0c00302 | Histone deacetylase 8 | 1 |
| 32676157 | 10.1021/acsmedchemlett.0c00302 | Class 1 histone deacetylase | 1 |
Data from ChEMBL 36 via Core Engine