Compound Detail
CHEMBL4879014
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CCc1cccc(CC)c1-n1c(C=C(C)C)c(C(=O)N2CCNC(C(=O)O)C2)cc(-c2nc(-c3ccc(Cl)cc3)cs2)c1=O
Basic Information
| ChEMBL ID | CHEMBL4879014 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BKMWGHILZLPBQX-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
1
PK Parameters
3
Publications
0
Known Names
Molecular Properties
631.2
MW (Da)
6.33
ALogP
7
HBA
2
HBD
104.5
PSA (Ų)
0.24
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.26
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Isocitrate dehydrogenase [NADP] cytoplasmic CHEMBL2007625 | IC50 | 7.26 | 7.225 | 55.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.3833 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Isocitrate dehydrogenase [NADP] cytoplasmic | IC50 | = | 55.0 | nM | 7.26 | Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in NADPH ... | 33822623 |
| Isocitrate dehydrogenase [NADP] cytoplasmic | IC50 | = | 64.0 | nM | 7.19 | Inhibition of IDH1 R132C mutant (unknown origin) assessed as reduction in NADPH ... | 33822623 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33822623 | 10.1021/acs.jmedchem.1c00019 | Isocitrate dehydrogenase [NADP] cytoplasmic | 4 |
| 33822623 | 10.1021/acs.jmedchem.1c00019 | ADMET | 2 |
| 33822623 | 10.1021/acs.jmedchem.1c00019 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine