Compound Detail
CHEMBL353764
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Basic Information
| ChEMBL ID | CHEMBL353764 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AMQWKZUAOLLUPP-UHFFFAOYSA-N |
6
Targets
8
Activities
3
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
199.2
MW (Da)
1.28
ALogP
4
HBA
3
HBD
93.6
PSA (Ų)
0.51
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 5.32
Ki 3 meas. best 7.64
IC50 2 meas. best 6.03
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dihydrofolate reductase CHEMBL2329 | Ki | 7.64 | 7.64 | 23.0 | 1 |
| NOMO-1 CHEMBL2366198 | IC50 | 6.03 | 6.03 | 931.0 | 1 |
| Dihydrofolate reductase CHEMBL202 | Ki | 6.0 | 6.0 | 1000.0 | 1 |
| HCT-8 CHEMBL613510 | IC50 | 5.84 | 5.84 | 1450.0 | 1 |
| BJ CHEMBL614358 | EC50 | 5.32 | 5.32 | 4797.0 | 1 |
| Unchecked CHEMBL612545 | EC50 | 4.84 | 4.84 | 14401.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dihydrofolate reductase | Ki | = | 23.0 | nM | 7.64 | Inhibition of Dihydrofolate reductase enzyme from Candida albicans | 8632413 |
| NOMO-1 | IC50 | = | 931.0 | nM | 6.03 | Antiproliferative activity against human NOMO-1 cells after 72 hrs by MTT assay | - |
| Dihydrofolate reductase | Ki | = | 1000.0 | nM | 6.0 | Inhibition of human recombinant Dihydrofolate reductase enzyme | 8632413 |
| HCT-8 | IC50 | = | 1450.0 | nM | 5.84 | Activity was evaluated against HCT-8 tumor cells | 8632413 |
| BJ | EC50 | = | 4797.0 | nM | 5.32 | PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp... | - |
| Unchecked | EC50 | = | 14401.0 | nM | 4.84 | PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20485427 | 10.1038/nature09107 | Plasmodium falciparum | 4 |
| 8632413 | 10.1021/jm9505122 | Dihydrofolate reductase | 2 |
| - | 10.6019/CHEMBL3433997 | Hexose transporter 1 | 1 |
| - | 10.6019/CHEMBL4296182 | HEK293 | 1 |
| - | 10.6019/CHEMBL4296182 | Klebsiella pneumoniae | 1 |
| - | 10.6019/CHEMBL4296182 | Cryptococcus neoformans | 1 |
| - | 10.6019/CHEMBL4296182 | Candida albicans | 1 |
| - | 10.6019/CHEMBL4296182 | Acinetobacter baumannii | 1 |
| - | 10.6019/CHEMBL4296182 | Pseudomonas aeruginosa | 1 |
| - | 10.6019/CHEMBL4296182 | Escherichia coli | 1 |
| - | 10.6019/CHEMBL4296182 | Staphylococcus aureus | 1 |
| 25937878 | 10.1039/c4md00485j | Dihydrofolate reductase | 1 |
| - | 10.6019/CHEMBL3433997 | Glucose transporter | 1 |
| - | 10.6019/CHEMBL3433997 | Solute carrier family 2, facilitated glucose transporter member 1 | 1 |
| 24163729 | 10.1039/c3md00134b | MDA-MB-231 | 1 |
| 24163729 | 10.1039/c3md00134b | MDA-MB-468 | 1 |
| 21459001 | 10.1016/j.bmc.2011.03.012 | Unchecked | 1 |
| 20485427 | 10.1038/nature09107 | Unchecked | 1 |
| 20485427 | 10.1038/nature09107 | HepG2 | 1 |
| 8632413 | 10.1021/jm9505122 | HCT-8 | 1 |
Data from ChEMBL 36 via Core Engine