Compound Detail
CHEMBL3235464
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Basic Information
| ChEMBL ID | CHEMBL3235464 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XQHSUPFWQCTNGV-RUDMXATFSA-N |
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
403.5
MW (Da)
5.35
ALogP
3
HBA
2
HBD
58.6
PSA (Ų)
0.40
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.02
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| IGROV-1 CHEMBL613984 | IC50 | 6.02 | 6.02 | 960.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 5.89 | 5.89 | 1300.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.85 | 5.8 | 1420.0 | 2 |
| Histone deacetylase 2 CHEMBL1937 | IC50 | 5.64 | 5.64 | 2300.0 | 1 |
| Histone deacetylase 11 CHEMBL3310 | IC50 | 4.11 | 4.11 | 77000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| IGROV-1 | IC50 | = | 960.0 | nM | 6.02 | Antiproliferative activity against human IGROV1 cells assessed as growth inhibit... | 24742384 |
| HCT-116 | IC50 | = | 1300.0 | nM | 5.89 | Antiproliferative activity against human HCT116 cells assessed as growth inhibit... | 24742384 |
| NON-PROTEIN TARGET | IC50 | = | 1420.0 | nM | 5.85 | Antiproliferative activity against human H460 cells assessed as growth inhibitio... | 24742384 |
| NON-PROTEIN TARGET | IC50 | = | 1800.0 | nM | 5.75 | Antiproliferative activity against p53 defective cis-platinum-resistant human IG... | 24742384 |
| Histone deacetylase 2 | IC50 | = | 2300.0 | nM | 5.64 | Inhibition of HDAC2 in human HeLa cells using KI-104 as substrate after 40 mins ... | 24742384 |
| Histone deacetylase 11 | IC50 | = | 77000.0 | nM | 4.11 | Inhibition of human HDAC11 using fluorogenic tetrapeptide RHKKAc as substrate | 24742384 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24742384 | 10.1016/j.ejmech.2014.04.021 | IGROV-1 | 7 |
| 24742384 | 10.1016/j.ejmech.2014.04.021 | HCT-116 | 2 |
| 24742384 | 10.1016/j.ejmech.2014.04.021 | NON-PROTEIN TARGET | 2 |
| 24742384 | 10.1016/j.ejmech.2014.04.021 | Histone deacetylase 2 | 1 |
| 24742384 | 10.1016/j.ejmech.2014.04.021 | Molecular identity unknown | 1 |
| 24742384 | 10.1016/j.ejmech.2014.04.021 | Histone deacetylase 11 | 1 |
| 24742384 | 10.1016/j.ejmech.2014.04.021 | Histone deacetylase 6 | 1 |
| 24742384 | 10.1016/j.ejmech.2014.04.021 | Histone deacetylase | 1 |
| 24742384 | 10.1016/j.ejmech.2014.04.021 | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine