Compound Detail
CHEMBL4464962
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CNC(=O)Nc1ccc2c(c1)CC[C@@]21OC(=O)N(CC(=O)N2Cc3cc(F)ccc3OC[C@H]2C(F)(F)F)C1=O
Basic Information
| ChEMBL ID | CHEMBL4464962 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XUZMQSUULPYZOZ-YADARESESA-N |
2
Targets
2
Activities
1
Assay Types
7
PK Parameters
3
Publications
0
Known Names
Molecular Properties
550.5
MW (Da)
3.05
ALogP
6
HBA
2
HBD
117.3
PSA (Ų)
0.57
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone acetyltransferase p300 CHEMBL3784 | IC50 | 8.62 | 8.62 | 2.4 | 1 |
| MV4-11 CHEMBL613835 | IC50 | 7.6 | 7.6 | 24.9 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 148.63 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 31.1 | mL.min-1.g-1 | Homo sapiens |
| CL | 47.8 | mL.min-1.g-1 | Rattus norvegicus |
| CL | 52.3 | mL.min-1.g-1 | Mus musculus |
| Cmax | 80.0 | nM | Rattus norvegicus |
| T1/2 | 1.43 | hr | Rattus norvegicus |
| Tmax | 1.0 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone acetyltransferase p300 | IC50 | = | 2.4 | nM | 8.62 | Inhibition of p300 (unknown origin) using histone H3 (1 to 21 residues) as subst... | 31910017 |
| MV4-11 | IC50 | = | 24.9 | nM | 7.6 | 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 | 7 |
| 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