Compound Detail
CHEMBL4474109
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Cn1cc(-c2ccc3c(c2)CC[C@@]32OC(=O)N(CC(=O)N3Cc4cc(F)ccc4OC[C@H]3C3CC3)C2=O)cn1
Basic Information
| ChEMBL ID | CHEMBL4474109 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XIFMSOONONAOBI-PWUYWRBVSA-N |
2
Targets
2
Activities
1
Assay Types
11
PK Parameters
3
Publications
0
Known Names
Molecular Properties
530.6
MW (Da)
3.55
ALogP
7
HBA
0
HBD
94.0
PSA (Ų)
0.51
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MV4-11 CHEMBL613835 | IC50 | 8.43 | 8.43 | 3.7 | 1 |
| Histone acetyltransferase p300 CHEMBL3784 | IC50 | 8.4 | 8.4 | 4.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 47.75 | ng.hr.mL-1 | Rattus norvegicus |
| AUClast | - | - | Rattus norvegicus |
| CL | 81.5 | mL.min-1.g-1 | Homo sapiens |
| CL | 121.0 | mL.min-1.g-1 | Rattus norvegicus |
| CL | 113.0 | mL.min-1.g-1 | Mus musculus |
| CL | - | - | Rattus norvegicus |
| Cmax | 57.0 | nM | Rattus norvegicus |
| F | - | % | Rattus norvegicus |
| t1/2 | - | - | Rattus norvegicus |
| T1/2 | 1.21 | 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 |
|---|---|---|---|---|---|---|---|
| MV4-11 | IC50 | = | 3.7 | nM | 8.43 | Antiproliferative activity against human MV4-11 cells measured after 3 days by c... | 31910017 |
| Histone acetyltransferase p300 | IC50 | = | 4.0 | nM | 8.4 | Inhibition of p300 (unknown origin) using histone H3 (1 to 21 residues) as subst... | 31910017 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31910017 | 10.1021/acs.jmedchem.9b01721 | ADMET | 13 |
| 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