Compound Detail
CHEMBL4173642
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
Cc1cc(-c2cnc([C@H](C)Nc3nccc(N4C(=O)OC[C@@H]4C(C)C)n3)cn2)ccc1F
Basic Information
| ChEMBL ID | CHEMBL4173642 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LZBKNQUXDJOQAL-MGPUTAFESA-N |
1
Targets
2
Activities
1
Assay Types
1
PK Parameters
3
Publications
0
Known Names
Molecular Properties
436.5
MW (Da)
4.54
ALogP
7
HBA
1
HBD
93.1
PSA (Ų)
0.61
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.33
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Isocitrate dehydrogenase [NADP] cytoplasmic CHEMBL2007625 | IC50 | 7.33 | 7.27 | 47.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 641.0 | mL.min-1.g-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Isocitrate dehydrogenase [NADP] cytoplasmic | IC50 | = | 47.0 | nM | 7.33 | Inhibition of IDH1 R132H mutant in human HCT116 cells assessed as reduction in 2... | 29057061 |
| Isocitrate dehydrogenase [NADP] cytoplasmic | IC50 | = | 62.0 | nM | 7.21 | Inhibition of IDH1 R132H mutant (unknown origin) using alpha-ketoglutarate as su... | 29057061 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29057061 | 10.1021/acsmedchemlett.7b00342 | Isocitrate dehydrogenase [NADP] cytoplasmic | 2 |
| 29057061 | 10.1021/acsmedchemlett.7b00342 | ADMET | 1 |
| 29057061 | 10.1021/acsmedchemlett.7b00342 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine