Compound Detail
CHEMBL1800939
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Basic Information
| ChEMBL ID | CHEMBL1800939 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ANHRFLUEUYAJRW-UHFFFAOYSA-N |
| Parent Compound | CHEMBL1852161 |
| Active Moiety | CHEMBL1852161 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
351.8
MW (Da)
2.26
ALogP
7
HBA
2
HBD
98.5
PSA (Ų)
0.77
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.14
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dihydrofolate reductase CHEMBL1075051 | IC50 | 8.14 | 8.14 | 7.2 | 1 |
| A549 CHEMBL392 | IC50 | 7.57 | 7.57 | 27.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dihydrofolate reductase | IC50 | = | 7.2 | nM | 8.14 | Inhibition of bovine liver DHFR using dihydrofolic acid substrate by UV-visible ... | 20036565 |
| A549 | IC50 | = | 27.1 | nM | 7.57 | Antiproliferative activity against human A549 cells after 72 hrs by trypan blue ... | 20036565 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20036565 | 10.1016/j.bmc.2009.11.065 | A549 | 5 |
| 20036565 | 10.1016/j.bmc.2009.11.065 | Dihydrofolate reductase | 1 |
Data from ChEMBL 36 via Core Engine