Compound Detail
CHEMBL3126832
OBP-801 Phase I
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Phase I
CC(C)[C@H]1NC(=O)[C@H]2CSSCC/C=C/[C@H](CC(=O)N[C@H](C)C(=O)N2)OC(=O)C[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL3126832 |
| Name | OBP-801 |
| Phase | Phase I |
| Structure Type | MOL |
| InChI Key | XFLBOEMFLGLWFF-HDXRNPEWSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
3
Known Names
1
Indications
Molecular Properties
473.6
MW (Da)
0.52
ALogP
8
HBA
4
HBD
133.8
PSA (Ų)
0.25
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Chirality | Single Enantiomer |
Indications
Neoplasms
Activity Summary
IC50 2 meas. best 8.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 1 CHEMBL325 | IC50 | 8.48 | 8.48 | 3.3 | 1 |
| Histone deacetylase 6 CHEMBL1865 | IC50 | 5.8 | 5.8 | 1600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 1 | IC50 | = | 3.3 | nM | 8.48 | Inhibition of HADC1 (unknown origin) | 31415174 |
| Histone deacetylase 6 | IC50 | = | 1600.0 | nM | 5.8 | Inhibition of HADC6 (unknown origin) | 31415174 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24589486 | 10.1016/j.ejmech.2014.02.044 | Unchecked | 1 |
| 31415174 | 10.1021/acs.jmedchem.9b00924 | Histone deacetylase 6 | 1 |
| 31415174 | 10.1021/acs.jmedchem.9b00924 | Histone deacetylase 1 | 1 |
Data from ChEMBL 36 via Core Engine