Compound Detail
CHEMBL4543167
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Basic Information
| ChEMBL ID | CHEMBL4543167 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IBSPXLZTKJQZHV-UHFFFAOYSA-N |
3
Targets
5
Activities
1
Assay Types
10
PK Parameters
4
Publications
0
Known Names
Molecular Properties
445.4
MW (Da)
3.61
ALogP
6
HBA
1
HBD
93.5
PSA (Ų)
0.51
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bromodomain-containing protein 4 CHEMBL1163125 | IC50 | 8.46 | 8.24 | 3.5 | 3 |
| MV4-11 CHEMBL613835 | IC50 | 7.85 | 7.85 | 14.2 | 1 |
| Histone acetyltransferase p300 CHEMBL3784 | IC50 | 5.66 | 5.66 | 2200.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 520.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 457.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 37.5 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 359.19 | nM | Rattus norvegicus |
| F | 37.9 | % | Rattus norvegicus |
| T1/2 | 0.975 | hr | Mus musculus |
| T1/2 | 0.5417 | hr | Rattus norvegicus |
| T1/2 | 1.34 | hr | Homo sapiens |
| T1/2 | 1.5 | hr | Rattus norvegicus |
| T1/2 | 0.8 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bromodomain-containing protein 4 | IC50 | = | 3.5 | nM | 8.46 | Inhibition of SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRKVGG-K-Biotin binding t... | 32208600 |
| Bromodomain-containing protein 4 | IC50 | = | 7.4 | nM | 8.13 | Inhibition of SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRKVGG-K-Biotin binding t... | 32208600 |
| Bromodomain-containing protein 4 | IC50 | = | 7.4 | nM | 8.13 | Inhibitory Activity Assay of BRD4 Small Molecule Compounds: AlphaScreen kit (Per... | - |
| MV4-11 | IC50 | = | 14.2 | nM | 7.85 | Antiproliferative activity against human MV4-11 cells assessed as reduction in c... | 32208600 |
| Histone acetyltransferase p300 | IC50 | = | 2200.0 | nM | 5.66 | Inhibition of MSGRGK(Ac)-GGK(Ac)GLGK(Ac)GGAKRHR-biotin binding to EP300 (1040 to... | 32208600 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32208600 | 10.1021/acs.jmedchem.9b01784 | ADMET | 14 |
| 32208600 | 10.1021/acs.jmedchem.9b01784 | Bromodomain-containing protein 4 | 3 |
| 32208600 | 10.1021/acs.jmedchem.9b01784 | MV4-11 | 1 |
| 32208600 | 10.1021/acs.jmedchem.9b01784 | Histone acetyltransferase p300 | 1 |
Data from ChEMBL 36 via Core Engine