Compound Detail
CHEMBL323647
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Basic Information
| ChEMBL ID | CHEMBL323647 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CKIWMXIYBVRNML-UHFFFAOYSA-N |
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
377.4
MW (Da)
5.76
ALogP
2
HBA
1
HBD
46.2
PSA (Ų)
0.56
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase CHEMBL2093865 | IC50 | 5.52 | 5.52 | 3000.0 | 1 |
| Histone deacetylase (HDAC1 and HDAC2) CHEMBL2111429 | IC50 | 5.52 | 5.52 | 3000.0 | 1 |
| HT-1080 CHEMBL614580 | IC50 | 5.16 | 5.16 | 7000.0 | 2 |
| MDA-MB-435 CHEMBL614697 | IC50 | 4.92 | 4.92 | 12000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase | IC50 | = | 3000.0 | nM | 5.52 | Inhibitory concentration against human histone deacetylase | 14613312 |
| Histone deacetylase (HDAC1 and HDAC2) | IC50 | = | 3000.0 | nM | 5.52 | Inhibition of human histone deacetylase (mixture of HDAC1 and HDAC2) prepared fr... | 12419380 |
| HT-1080 | IC50 | = | 7000.0 | nM | 5.16 | Inhibitory concentration against HT1080 cells proliferation | 14613312 |
| HT-1080 | IC50 | = | 7000.0 | nM | 5.16 | Anti-proliferative activity against human tumor cell line HT1080 | 12419380 |
| MDA-MB-435 | IC50 | = | 12000.0 | nM | 4.92 | Inhibitory concentration against MDA-435 cells proliferation | 14613312 |
| MDA-MB-435 | IC50 | = | 12000.0 | nM | 4.92 | Anti-proliferative activity against human tumor cell line MDA-435 | 12419380 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14613312 | 10.1021/jm0303094 | Histone deacetylase | 1 |
| 14613312 | 10.1021/jm0303094 | MDA-MB-435 | 1 |
| 14613312 | 10.1021/jm0303094 | HT-1080 | 1 |
| 12419380 | 10.1016/s0960-894x(02)00754-0 | Histone deacetylase (HDAC1 and HDAC2) | 1 |
| 12419380 | 10.1016/s0960-894x(02)00754-0 | MDA-MB-435 | 1 |
| 12419380 | 10.1016/s0960-894x(02)00754-0 | HT-1080 | 1 |
Data from ChEMBL 36 via Core Engine