Compound Detail
CHEMBL158990
METHOPTERINE Enter ChEMBL ID:
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CN(Cc1cnc2[nH]c(N)nc(=O)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
Basic Information
| ChEMBL ID | CHEMBL158990 |
| Name | METHOPTERINE |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HLIXOCXUWGDBNP-ZDUSSCGKSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
455.4
MW (Da)
-0.02
ALogP
9
HBA
5
HBD
204.5
PSA (Ų)
0.29
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 6.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thymidylate synthase CHEMBL1952 | Ki | 6.0 | 6.0 | 1000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Thymidylate synthase | Ki | = | 1000.0 | nM | 6.0 | Inhibitory constant of thymidylate synthase was determined in human AML cells | 3470522 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 3470522 | 10.1021/jm00387a016 | Thymidylate synthase | 1 |
| 18834112 | 10.1021/jm800656v | Amine oxidase [flavin-containing] A | 1 |
| 18834112 | 10.1021/jm800656v | Amine oxidase [flavin-containing] B | 1 |
Data from ChEMBL 36 via Core Engine