Compound Detail
CHEMBL5437198
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 | CHEMBL5437198 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YQXJESQAJQECBB-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
6
PK Parameters
8
Publications
0
Known Names
Molecular Properties
422.9
MW (Da)
4.54
ALogP
4
HBA
0
HBD
66.9
PSA (Ų)
0.46
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.05
Ki 1 meas. best 6.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HT-1080 CHEMBL614580 | IC50 | 7.05 | 6.105 | 90.0 | 2 |
| MCF7 CHEMBL387 | IC50 | 6.4 | 6.4 | 400.0 | 1 |
| Cytochrome P450 1A1 CHEMBL2231 | Ki | 6.22 | 6.22 | 600.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 5.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 11.0 | mL.min-1.g-1 | Mus musculus |
| CL | 12.0 | mL.min-1.g-1 | Rattus norvegicus |
| T1/2 | 4.833 | hr | Homo sapiens |
| T1/2 | 2.167 | hr | Mus musculus |
| T1/2 | 1.833 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HT-1080 | IC50 | = | 90.0 | nM | 7.05 | Antiproliferative activity against human HT-1080 cells expressing CYP1A1 assesse... | 36780426 |
| MCF7 | IC50 | = | 400.0 | nM | 6.4 | Antiproliferative activity against human MCF7 cells expressing CYP1A1 assessed a... | 36780426 |
| Cytochrome P450 1A1 | Ki | = | 600.0 | nM | 6.22 | Binding affinity to human CYP1A1 assessed as inhibition of conversion of 7-ethoi... | 36780426 |
| HT-1080 | IC50 | = | 6850.0 | nM | 5.16 | Antiproliferative activity against human HT-1080 cells assessed as cell growth i... | 36780426 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36780426 | 10.1021/acs.jmedchem.2c01268 | ADMET | 6 |
| 36780426 | 10.1021/acs.jmedchem.2c01268 | MCF7 | 4 |
| 36780426 | 10.1021/acs.jmedchem.2c01268 | Unchecked | 4 |
| 36780426 | 10.1021/acs.jmedchem.2c01268 | HT-1080 | 3 |
| 36780426 | 10.1021/acs.jmedchem.2c01268 | HT-29 | 1 |
| 36780426 | 10.1021/acs.jmedchem.2c01268 | M21 | 1 |
| 36780426 | 10.1021/acs.jmedchem.2c01268 | Cytochrome P450 1A1 | 1 |
| 36780426 | 10.1021/acs.jmedchem.2c01268 | Tubulin | 1 |
Data from ChEMBL 36 via Core Engine