Compound Detail
CHEMBL4749523
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CC1(C)C(=O)C(C#N)=C[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)N6CCN(c7ccc(NC(=O)CCCCCCC(=O)NO)cc7)CC6)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL4749523 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WNAHLDHLRFYMBG-FJCZYIGASA-N |
6
Targets
6
Activities
1
Assay Types
3
PK Parameters
9
Publications
0
Known Names
Molecular Properties
822.1
MW (Da)
8.34
ALogP
8
HBA
3
HBD
159.9
PSA (Ų)
0.12
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 6 CHEMBL1865 | IC50 | 6.43 | 6.43 | 368.0 | 1 |
| HL-60 CHEMBL383 | IC50 | 6.43 | 6.43 | 370.0 | 1 |
| PC-3 CHEMBL390 | IC50 | 6.33 | 6.33 | 470.0 | 1 |
| Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) CHEMBL2111363 | IC50 | 6.2 | 6.2 | 635.0 | 1 |
| Histone deacetylase 1 CHEMBL325 | IC50 | 5.6 | 5.6 | 2512.0 | 1 |
| Histone deacetylase 2 CHEMBL1937 | IC50 | 5.32 | 5.32 | 4830.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 3783.97 | ng.hr.mL-1 | Rattus norvegicus |
| Cmax | 13076.27 | nM | Rattus norvegicus |
| T1/2 | 16.75 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HL-60 | IC50 | = | 370.0 | nM | 6.43 | Antiproliferative activity against human HL-60 cells assessed as cell growth inh... | 31883490 |
| Histone deacetylase 6 | IC50 | = | 368.0 | nM | 6.43 | Inhibition of recombinant C-terminal FLAG-tagged full length human HDAC6 express... | 31883490 |
| PC-3 | IC50 | = | 470.0 | nM | 6.33 | Cytotoxicity against human PC-3 cells assessed as reduction in cell viability af... | 31883490 |
| Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) | IC50 | = | 635.0 | nM | 6.2 | Inhibition of C-terminal His-tagged recombinant human HDAC3 (1 to 428 residues)/... | 31883490 |
| Histone deacetylase 1 | IC50 | = | 2512.0 | nM | 5.6 | Inhibition of recombinant human C-terminal FLAG/His-tagged HDAC1 (1 to 482 resid... | 31883490 |
| Histone deacetylase 2 | IC50 | = | 4830.0 | nM | 5.32 | Inhibition of recombinant human HDAC2 expressed in baculovirus infected Sf9 cell... | 31883490 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31883490 | 10.1016/j.ejmech.2019.111991 | HL-60 | 16 |
| 31883490 | 10.1016/j.ejmech.2019.111991 | Unchecked | 3 |
| 31883490 | 10.1016/j.ejmech.2019.111991 | ADMET | 3 |
| 31883490 | 10.1016/j.ejmech.2019.111991 | Histone deacetylase 6 | 2 |
| 31883490 | 10.1016/j.ejmech.2019.111991 | PC-3 | 1 |
| 31883490 | 10.1016/j.ejmech.2019.111991 | Histone deacetylase 1 | 1 |
| 31883490 | 10.1016/j.ejmech.2019.111991 | Histone deacetylase 2 | 1 |
| 31883490 | 10.1016/j.ejmech.2019.111991 | Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) | 1 |
| 31883490 | 10.1016/j.ejmech.2019.111991 | Histone deacetylase 3 | 1 |
Data from ChEMBL 36 via Core Engine