Compound Detail
CHEMBL4641198
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 | CHEMBL4641198 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZVZPLGFOPHTREA-UHFFFAOYSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
286.3
MW (Da)
2.38
ALogP
6
HBA
2
HBD
103.6
PSA (Ų)
0.45
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HeLa CHEMBL399 | IC50 | 6.19 | 5.935 | 640.0 | 2 |
| Dihydrofolate reductase CHEMBL202 | IC50 | 6.09 | 6.09 | 810.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.51 | 5.335 | 3100.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HeLa | IC50 | = | 640.0 | nM | 6.19 | Antiproliferative activity against human HeLa cells assessed as reduction in cel... | 32676149 |
| Dihydrofolate reductase | IC50 | = | 810.0 | nM | 6.09 | Inhibition of recombinant human DHFR using dihydrofolate as substrate in presenc... | 32676149 |
| HeLa | IC50 | = | 2100.0 | nM | 5.68 | Antiproliferative activity against human HeLa cells assessed as reduction in cel... | 32676149 |
| Unchecked | IC50 | = | 3100.0 | nM | 5.51 | Cytotoxicity against human Ect1 cells assessed as reduction in cell viability in... | 32676149 |
| Unchecked | IC50 | = | 6900.0 | nM | 5.16 | Cytotoxicity against human Ect1 cells assessed as reduction in cell viability by... | 32676149 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32676149 | 10.1021/acsmedchemlett.0c00105 | HeLa | 31 |
| 32676149 | 10.1021/acsmedchemlett.0c00105 | ADMET | 23 |
| 32676149 | 10.1021/acsmedchemlett.0c00105 | Dihydrofolate reductase | 8 |
| 32676149 | 10.1021/acsmedchemlett.0c00105 | Unchecked | 5 |
Data from ChEMBL 36 via Core Engine