Compound Detail
CHEMBL4449592
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CNC(=O)Nc1ccc2c(c1)CC[C@@]21OC(=O)N(CC(=O)N2Cc3ccccc3CC[C@H]2C(F)(F)F)C1=O
Basic Information
| ChEMBL ID | CHEMBL4449592 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IBPGRSASCGUKNK-NBGIEHNGSA-N |
2
Targets
2
Activities
1
Assay Types
11
PK Parameters
3
Publications
0
Known Names
Molecular Properties
530.5
MW (Da)
3.46
ALogP
5
HBA
2
HBD
108.0
PSA (Ų)
0.63
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.59
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone acetyltransferase p300 CHEMBL3784 | IC50 | 8.59 | 8.59 | 2.6 | 1 |
| MV4-11 CHEMBL613835 | IC50 | 8.09 | 8.09 | 8.2 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 472.14 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 190.98 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 147.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 134.0 | mL.min-1.g-1 | Rattus norvegicus |
| CL | 166.0 | mL.min-1.g-1 | Mus musculus |
| CL | 35.1 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 160.0 | nM | Rattus norvegicus |
| F | 13.5 | % | Rattus norvegicus |
| T1/2 | 0.67 | hr | Rattus norvegicus |
| T1/2 | 1.81 | hr | Rattus norvegicus |
| Tmax | 0.5 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone acetyltransferase p300 | IC50 | = | 2.6 | nM | 8.59 | Inhibition of p300 (unknown origin) using histone H3 (1 to 21 residues) as subst... | 31910017 |
| MV4-11 | IC50 | = | 8.2 | nM | 8.09 | Antiproliferative activity against human MV4-11 cells measured after 3 days by c... | 31910017 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31910017 | 10.1021/acs.jmedchem.9b01721 | ADMET | 12 |
| 31910017 | 10.1021/acs.jmedchem.9b01721 | Histone acetyltransferase p300 | 1 |
| 31910017 | 10.1021/acs.jmedchem.9b01721 | MV4-11 | 1 |
Data from ChEMBL 36 via Core Engine