Compound Detail
CHEMBL98748
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CC(C)C[C@@H]1CC(=O)N([C@@H](Cc2ccccc2)C(=O)NCCCCCC(=O)NO)C1=O
Basic Information
| ChEMBL ID | CHEMBL98748 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BPOCISKACYSSCO-MOPGFXCFSA-N |
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
431.5
MW (Da)
2.20
ALogP
5
HBA
3
HBD
115.8
PSA (Ų)
0.20
QED
0
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase CHEMBL2093865 | IC50 | 7.0 | 7.0 | 99.0 | 2 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 6.17 | 6.17 | 670.0 | 1 |
| MDA-MB-435 CHEMBL614697 | IC50 | 6.17 | 6.17 | 670.0 | 1 |
| HT-1080 CHEMBL614580 | IC50 | 5.64 | 5.64 | 2300.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase | IC50 | = | 99.0 | nM | 7.0 | Concentration required to inhibit Histone Deacetylase (HDAC) from K562 erythrole... | 12270175 |
| Histone deacetylase | IC50 | = | 99.0 | nM | 7.0 | Inhibitory concentration against human histone deacetylase | 14613312 |
| NON-PROTEIN TARGET | IC50 | = | 670.0 | nM | 6.17 | Concentration required for the antiproliferation of Human MDA-435 breast carcino... | 12270175 |
| MDA-MB-435 | IC50 | = | 670.0 | nM | 6.17 | Inhibitory concentration against MDA-435 cells proliferation | 14613312 |
| HT-1080 | IC50 | = | 2300.0 | nM | 5.64 | Concentration required for the antiproliferation of Human HT1080 fibrosarcoma ce... | 12270175 |
| HT-1080 | IC50 | = | 2300.0 | nM | 5.64 | Inhibitory concentration against HT1080 cells proliferation | 14613312 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12270175 | 10.1016/s0960-894x(02)00622-4 | Histone deacetylase | 1 |
| 12270175 | 10.1016/s0960-894x(02)00622-4 | HT-1080 | 1 |
| 12270175 | 10.1016/s0960-894x(02)00622-4 | NON-PROTEIN TARGET | 1 |
| 14613312 | 10.1021/jm0303094 | Histone deacetylase | 1 |
| 14613312 | 10.1021/jm0303094 | HT-1080 | 1 |
| 14613312 | 10.1021/jm0303094 | MDA-MB-435 | 1 |
Data from ChEMBL 36 via Core Engine