Compound Detail
CHEMBL3343444
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 | CHEMBL3343444 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DGGCEGKRLWMHDB-UHFFFAOYSA-N |
3
Targets
7
Activities
3
Assay Types
2
PK Parameters
9
Publications
0
Known Names
Molecular Properties
245.3
MW (Da)
1.99
ALogP
4
HBA
1
HBD
51.5
PSA (Ų)
0.84
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 6.57
Ki 2 meas. best 6.82
IC50 1 meas. best 5.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Isocitrate dehydrogenase [NADP] cytoplasmic CHEMBL2007625 | Ki | 6.82 | 6.7 | 150.0 | 2 |
| Human alphaherpesvirus 2 CHEMBL370 | EC50 | 6.57 | 6.57 | 270.0 | 1 |
| Unchecked CHEMBL612545 | EC50 | 6.2 | 5.9067 | 630.0 | 3 |
| Isocitrate dehydrogenase [NADP] cytoplasmic CHEMBL2007625 | IC50 | 5.96 | 5.96 | 1100.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.25 | hr | Mus musculus |
| T1/2 | 0.3167 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Isocitrate dehydrogenase [NADP] cytoplasmic | Ki | = | 150.0 | nM | 6.82 | Inhibition of human IDH1 R132H mutant expressed in Escherichia coli BL21-CodonPl... | 25271760 |
| Isocitrate dehydrogenase [NADP] cytoplasmic | Ki | = | 260.0 | nM | 6.58 | Inhibition of human IDH1 R132C mutant expressed in Escherichia coli BL21-CodonPl... | 25271760 |
| Human alphaherpesvirus 2 | EC50 | = | 270.0 | nM | 6.57 | Antiviral activity against HSV-2 infected in African green monkey Vero cells ass... | 35635945 |
| Unchecked | EC50 | = | 630.0 | nM | 6.2 | Inhibition of neurosphere formation of human BT142 cells by CCK8 assay | 25271760 |
| Isocitrate dehydrogenase [NADP] cytoplasmic | IC50 | = | 1100.0 | nM | 5.96 | Inhibition of IDH1 R132C mutant in human HT1080 cells assessed as reduction in D... | 25271760 |
| Unchecked | EC50 | = | 1200.0 | nM | 5.92 | Inhibition of neurosphere formation of mouse BXD4687 cells by CCK8 assay | 25271760 |
| Unchecked | EC50 | = | 2500.0 | nM | 5.6 | Inhibition of neurosphere formation of mouse BXD3752 cells by CCK8 assay | 25271760 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35635945 | 10.1016/j.ejmech.2022.114443 | ADMET | 6 |
| 25271760 | 10.1021/jm500660f | Isocitrate dehydrogenase [NADP] cytoplasmic | 4 |
| 35635945 | 10.1016/j.ejmech.2022.114443 | Human alphaherpesvirus 2 | 4 |
| 25271760 | 10.1021/jm500660f | MDCK | 3 |
| 25271760 | 10.1021/jm500660f | Unchecked | 3 |
| 25271760 | 10.1021/jm500660f | ADMET | 1 |
| 25271760 | 10.1021/jm500660f | NON-PROTEIN TARGET | 1 |
| 35635945 | 10.1016/j.ejmech.2022.114443 | Vero | 1 |
| 35635945 | 10.1016/j.ejmech.2022.114443 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine