Compound Detail
CHEMBL1413383
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Basic Information
| ChEMBL ID | CHEMBL1413383 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OEQQFQXMCPMEIH-UHFFFAOYSA-N |
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
184.7
MW (Da)
2.53
ALogP
3
HBA
1
HBD
38.9
PSA (Ų)
0.68
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 4.1
IC50 2 meas.
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Pteridine reductase 1 CHEMBL6194 | Ki | 4.1 | 4.1 | 79000.0 | 1 |
| cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A CHEMBL4409 | Ki | 3.68 | 3.68 | 210000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Pteridine reductase 1 | Ki | = | 79000.0 | nM | 4.1 | Inhibition of Leishmania major PTR1 by Lineweaver-Burk analysis | 21126022 |
| cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A | Ki | = | 210000.0 | nM | 3.68 | Inhibition of N-terminal 6xHis-tagged PDE10A (unknown origin) expressed in BL21 ... | 28800229 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21126022 | 10.1021/jm1010572 | Pteridine reductase 1 | 2 |
| 21126022 | 10.1021/jm1010572 | Dihydrofolate reductase | 1 |
| 21126022 | 10.1021/jm1010572 | Bifunctional dihydrofolate reductase-thymidylate synthase | 1 |
| 24262887 | 10.1016/j.bmc.2013.10.037 | Indoleamine 2,3-dioxygenase 1 | 1 |
| 28800229 | 10.1021/acs.jmedchem.7b00404 | cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A | 1 |
| 26908025 | 10.1021/acs.jmedchem.5b01813 | cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A | 1 |
Data from ChEMBL 36 via Core Engine