Compound Detail
CHEMBL5272822
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL5272822 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HJEKWTVRPSQJRV-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
2
PK Parameters
9
Publications
0
Known Names
Molecular Properties
250.3
MW (Da)
2.40
ALogP
4
HBA
2
HBD
70.9
PSA (Ų)
0.26
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 4Z1 CHEMBL4523375 | IC50 | 7.38 | 7.38 | 41.8 | 1 |
| Cytochrome P450 4F11 CHEMBL4295949 | IC50 | 6.54 | 6.54 | 291.3 | 1 |
| MCF7 CHEMBL387 | IC50 | 6.32 | 6.32 | 483.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 6.32 | 6.32 | 483.0 | 1 |
| Cytochrome P450 4F12 CHEMBL3509589 | IC50 | 5.8 | 5.8 | 1598.3 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.41 | hr | Mus musculus |
| T1/2 | 0.2133 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 4Z1 | IC50 | = | 41.8 | nM | 7.38 | Inhibition of CYP4Z1 in human HEK293T cells using Luciferin-BE as substrate incu... | 36414390 |
| Cytochrome P450 4F11 | IC50 | = | 291.3 | nM | 6.54 | Inhibition of human recombinant CYP4F11 using Luciferin ME EGE as substrate incu... | 36414390 |
| MCF7 | IC50 | = | 483.0 | nM | 6.32 | Antiproliferative activity against human MCF7 cells assessed as cell growth inhi... | 36414390 |
| MDA-MB-231 | IC50 | = | 483.0 | nM | 6.32 | Antiproliferative activity against human MDA-MB-231 cells assessed as cell growt... | 36414390 |
| Cytochrome P450 4F12 | IC50 | = | 1598.3 | nM | 5.8 | Inhibition of human recombinant CYP4F12 using Luciferin ME EGE as substrate incu... | 36414390 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36414390 | 10.1021/acs.jmedchem.2c01320 | MCF7 | 19 |
| 36414390 | 10.1021/acs.jmedchem.2c01320 | MDA-MB-231 | 19 |
| 36414390 | 10.1021/acs.jmedchem.2c01320 | Cytochrome P450 4Z1 | 3 |
| 36414390 | 10.1021/acs.jmedchem.2c01320 | ADMET | 3 |
| 36414390 | 10.1021/acs.jmedchem.2c01320 | Cytochrome P450 2D6 | 1 |
| 36414390 | 10.1021/acs.jmedchem.2c01320 | Cytochrome P450 2C9 | 1 |
| 36414390 | 10.1021/acs.jmedchem.2c01320 | Cytochrome P450 3A4 | 1 |
| 36414390 | 10.1021/acs.jmedchem.2c01320 | Cytochrome P450 4F12 | 1 |
| 36414390 | 10.1021/acs.jmedchem.2c01320 | Cytochrome P450 4F11 | 1 |
Data from ChEMBL 36 via Core Engine