Compound Detail
CHEMBL4212061
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 | CHEMBL4212061 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RQSPPPNHANMCHV-NSHDSACASA-N |
1
Targets
1
Activities
1
Assay Types
6
PK Parameters
3
Publications
0
Known Names
Molecular Properties
402.8
MW (Da)
3.58
ALogP
7
HBA
1
HBD
85.2
PSA (Ų)
0.70
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.25
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Isocitrate dehydrogenase [NADP] cytoplasmic CHEMBL2007625 | IC50 | 6.25 | 6.25 | 560.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | - | - | Rattus norvegicus |
| CL | 34.0 | mL.min-1.g-1 | Rattus norvegicus |
| CL | 73.0 | mL.min-1.g-1 | Mus musculus |
| CL | 59.0 | mL.min-1.g-1 | Homo sapiens |
| CL | - | - | Rattus norvegicus |
| F | - | % | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Isocitrate dehydrogenase [NADP] cytoplasmic | IC50 | = | 560.0 | nM | 6.25 | Inhibition of IDH1 R132H mutant (unknown origin) expressed in HCT116 cells asses... | 30034612 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30034612 | 10.1021/acsmedchemlett.8b00182 | ADMET | 3 |
| 30034612 | 10.1021/acsmedchemlett.8b00182 | Rattus norvegicus | 3 |
| 30034612 | 10.1021/acsmedchemlett.8b00182 | Isocitrate dehydrogenase [NADP] cytoplasmic | 1 |
Data from ChEMBL 36 via Core Engine