Compound Detail
CHEMBL4097043
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 | CHEMBL4097043 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TXXVMKBMGDYSSR-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
6
PK Parameters
5
Publications
0
Known Names
Molecular Properties
443.4
MW (Da)
4.80
ALogP
4
HBA
0
HBD
66.9
PSA (Ų)
0.58
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.22
Target Activity Profile
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 16.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 90.0 | mL.min-1.g-1 | Mus musculus |
| CL | 29.0 | mL.min-1.g-1 | Rattus norvegicus |
| T1/2 | 1.483 | hr | Homo sapiens |
| T1/2 | 0.2567 | hr | Mus musculus |
| T1/2 | 0.7833 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MCF7 | IC50 | = | 60.0 | nM | 7.22 | Antiproliferative activity against human MCF7 cells after 48 hrs by SRB assay | 28535350 |
| M21 | IC50 | = | 58000.0 | nM | 4.24 | Antiproliferative activity against human M21 cells after 48 hrs by SRB assay | 28535350 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36780426 | 10.1021/acs.jmedchem.2c01268 | ADMET | 6 |
| 28535350 | 10.1021/acs.jmedchem.7b00343 | Unchecked | 2 |
| 28535350 | 10.1021/acs.jmedchem.7b00343 | M21 | 1 |
| 28535350 | 10.1021/acs.jmedchem.7b00343 | HT-29 | 1 |
| 28535350 | 10.1021/acs.jmedchem.7b00343 | MCF7 | 1 |
Data from ChEMBL 36 via Core Engine