Compound Detail
CHEMBL4647373
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Basic Information
| ChEMBL ID | CHEMBL4647373 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IFNUZXHLYHZZSP-UHFFFAOYSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
326.4
MW (Da)
3.04
ALogP
8
HBA
2
HBD
103.6
PSA (Ų)
0.59
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.84
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dihydrofolate reductase CHEMBL202 | IC50 | 5.84 | 5.84 | 1430.0 | 1 |
| HeLa CHEMBL399 | IC50 | 5.64 | 5.49 | 2300.0 | 2 |
| Unchecked CHEMBL612545 | IC50 | 5.28 | 5.12 | 5300.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dihydrofolate reductase | IC50 | = | 1430.0 | nM | 5.84 | Inhibition of recombinant human DHFR using dihydrofolate as substrate in presenc... | 32676149 |
| HeLa | IC50 | = | 2300.0 | nM | 5.64 | Antiproliferative activity against human HeLa cells assessed as reduction in cel... | 32676149 |
| HeLa | IC50 | = | 4600.0 | nM | 5.34 | Antiproliferative activity against human HeLa cells assessed as reduction in cel... | 32676149 |
| Unchecked | IC50 | = | 5300.0 | nM | 5.28 | Cytotoxicity against human Ect1 cells assessed as reduction in cell viability in... | 32676149 |
| Unchecked | IC50 | = | 10900.0 | nM | 4.96 | 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 | Unchecked | 5 |
| 32676149 | 10.1021/acsmedchemlett.0c00105 | HeLa | 3 |
| 32676149 | 10.1021/acsmedchemlett.0c00105 | Dihydrofolate reductase | 1 |
Data from ChEMBL 36 via Core Engine