Compound Detail
CHEMBL29143
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL29143 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NBGMCAGDMQPEBF-UHFFFAOYSA-N |
1
Targets
5
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
190.2
MW (Da)
0.20
ALogP
6
HBA
2
HBD
103.6
PSA (Ų)
0.61
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.36
Kd 2 meas. best 5.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dihydrofolate reductase CHEMBL1809 | Ki | 7.36 | 6.5467 | 44.0 | 3 |
| Dihydrofolate reductase CHEMBL1809 | Kd | 5.8 | 5.605 | 1600.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dihydrofolate reductase | Ki | = | 44.0 | nM | 7.36 | Inhibition constant for Phe31-dihydrofolate reductase (DHFR)-NADPH-Compound comp... | 3275776 |
| Dihydrofolate reductase | Ki | = | 57.0 | nM | 7.24 | Inhibition constant for Tyr31-dihydrofolate reductase (DHFR)-NADPH-Compound comp... | 3275776 |
| Dihydrofolate reductase | Kd | = | 1600.0 | nM | 5.8 | Thermodynamic Dissociation Constant for compound-Phe31-dihydrofolate reductase (... | 3275776 |
| Dihydrofolate reductase | Kd | = | 3900.0 | nM | 5.41 | Thermodynamic Dissociation Constant for compound-Tyr31-dihydrofolate reductase (... | 3275776 |
| Dihydrofolate reductase | Ki | = | 9100.0 | nM | 5.04 | Inhibition constant for Val31-dihydrofolate reductase (DHFR)-NADPH-Compound comp... | 3275776 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 3275776 | 10.1021/jm00396a019 | Dihydrofolate reductase | 12 |
Data from ChEMBL 36 via Core Engine