Compound Detail
CHEMBL1800937
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Basic Information
| ChEMBL ID | CHEMBL1800937 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GWPPHBFNUYPRCG-UHFFFAOYSA-N |
| Parent Compound | CHEMBL1852108 |
| Active Moiety | CHEMBL1852108 |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
317.4
MW (Da)
1.60
ALogP
7
HBA
2
HBD
98.5
PSA (Ų)
0.78
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dihydrofolate reductase CHEMBL1075051 | IC50 | 8.64 | 8.64 | 2.3 | 1 |
| Dihydrofolate reductase CHEMBL202 | IC50 | 7.7 | 7.7 | 19.9 | 1 |
| A549 CHEMBL392 | IC50 | 7.4 | 7.4 | 40.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dihydrofolate reductase | IC50 | = | 2.3 | nM | 8.64 | Inhibition of bovine liver DHFR using dihydrofolic acid substrate by UV-visible ... | 20036565 |
| Dihydrofolate reductase | IC50 | = | 19.9 | nM | 7.7 | Inhibition of recombinant human DHFR assessed as reduction in conversion of DHF ... | 28177228 |
| A549 | IC50 | = | 40.2 | nM | 7.4 | Antiproliferative activity against human A549 cells after 72 hrs by trypan blue ... | 20036565 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28177228 | 10.1021/acs.jmedchem.6b01253 | Thioredoxin reductase 1, cytoplasmic | 4 |
| 28177228 | 10.1021/acs.jmedchem.6b01253 | HCT-116 | 2 |
| 28177228 | 10.1021/acs.jmedchem.6b01253 | Dihydrofolate reductase | 2 |
| 28177228 | 10.1021/acs.jmedchem.6b01253 | MCF7 | 2 |
| 20036565 | 10.1016/j.bmc.2009.11.065 | Dihydrofolate reductase | 1 |
| 20036565 | 10.1016/j.bmc.2009.11.065 | A549 | 1 |
Data from ChEMBL 36 via Core Engine