Compound Detail
CHEMBL239625
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Basic Information
| ChEMBL ID | CHEMBL239625 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KCSVRKRCTROBLM-UHFFFAOYSA-N |
4
Targets
5
Activities
2
Assay Types
2
PK Parameters
5
Publications
0
Known Names
Molecular Properties
357.4
MW (Da)
3.68
ALogP
3
HBA
2
HBD
75.4
PSA (Ų)
0.70
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.0
EC50 2 meas. best 6.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 1 CHEMBL325 | IC50 | 7.0 | 7.0 | 100.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 6.3 | 6.3 | 500.0 | 1 |
| T-24 CHEMBL614774 | EC50 | 6.0 | 5.85 | 1000.0 | 2 |
| HMEC CHEMBL614734 | IC50 | 4.43 | 4.43 | 37000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| F | 34.0 | % | Rattus norvegicus |
| T1/2 | 0.6 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 1 | IC50 | = | 100.0 | nM | 7.0 | Inhibition of human recombinant HDAC1 expressed in insect Sf9 cells | 17977726 |
| HCT-116 | IC50 | = | 500.0 | nM | 6.3 | Antiproliferative activity against human HCT116 cells by MTT assay | 17977726 |
| T-24 | EC50 | = | 1000.0 | nM | 6.0 | Induction of histone H4 acetylation in human T24 cells after 16 hrs by immunoblo... | 17977726 |
| T-24 | EC50 | = | 2000.0 | nM | 5.7 | Induction of p21WAF1/Cip1 expression in human T24 cells assessed as tubulin leve... | 17977726 |
| HMEC | IC50 | = | 37000.0 | nM | 4.43 | Antiproliferative activity against human HMEC cells by MTT assay | 17977726 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17977726 | 10.1016/j.bmcl.2007.10.050 | HCT-116 | 3 |
| 17977726 | 10.1016/j.bmcl.2007.10.050 | Rattus norvegicus | 2 |
| 17977726 | 10.1016/j.bmcl.2007.10.050 | T-24 | 2 |
| 17977726 | 10.1016/j.bmcl.2007.10.050 | Histone deacetylase 1 | 1 |
| 17977726 | 10.1016/j.bmcl.2007.10.050 | HMEC | 1 |
Data from ChEMBL 36 via Core Engine