Compound Detail
CHEMBL5414898
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Basic Information
| ChEMBL ID | CHEMBL5414898 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OCKCKDNCRASFDK-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
4
PK Parameters
6
Publications
0
Known Names
Molecular Properties
402.4
MW (Da)
2.05
ALogP
7
HBA
4
HBD
135.2
PSA (Ų)
0.30
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 1 CHEMBL325 | IC50 | 8.89 | 8.89 | 1.3 | 1 |
| MC-38 CHEMBL612821 | IC50 | 7.16 | 7.16 | 70.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 7.1 | 7.1 | 80.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 2730.0 | ng.hr.mL-1 | Mus musculus |
| Cmax | 6406.4 | nM | Mus musculus |
| T1/2 | 7.0 | hr | Mus musculus |
| Tmax | 0.139 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 1 | IC50 | = | 1.3 | nM | 8.89 | Inhibition of HDAC1 (unknown origin) | 36934335 |
| MC-38 | IC50 | = | 70.0 | nM | 7.16 | Antiproliferative activity against mouse MC38 cells assessed as reduction of cel... | 36934335 |
| HCT-116 | IC50 | = | 80.0 | nM | 7.1 | Antiproliferative activity against human HCT-116 cells assessed as reduction of ... | 36934335 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36934335 | 10.1021/acs.jmedchem.2c01985 | ADMET | 7 |
| 36934335 | 10.1021/acs.jmedchem.2c01985 | Unchecked | 6 |
| 36934335 | 10.1021/acs.jmedchem.2c01985 | MC-38 | 4 |
| 36934335 | 10.1021/acs.jmedchem.2c01985 | Histone deacetylase | 4 |
| 36934335 | 10.1021/acs.jmedchem.2c01985 | Histone deacetylase 1 | 1 |
| 36934335 | 10.1021/acs.jmedchem.2c01985 | HCT-116 | 1 |
Data from ChEMBL 36 via Core Engine