Compound Detail
CHEMBL5085395
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CN1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c(F)c(-c4cc(O)cc5ccccc45)ncc23)CC1
Basic Information
| ChEMBL ID | CHEMBL5085395 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BYJMARHSXWNYIZ-IBGZPJMESA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
502.6
MW (Da)
3.91
ALogP
8
HBA
1
HBD
77.8
PSA (Ų)
0.44
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 2 meas. best 5.21
IC50 1 meas. best 4.27
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| GTPase KRas CHEMBL2189121 | Kd | 5.21 | 5.21 | 6200.0 | 1 |
| Unchecked CHEMBL612545 | Kd | 5.06 | 5.06 | 8700.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.27 | 4.27 | 54000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| GTPase KRas | Kd | = | 6200.0 | nM | 5.21 | Binding affinity to human AviTEV6His-tagged KRAS isoform 4B wild type (1 to 169 ... | 34889605 |
| Unchecked | Kd | = | 8700.0 | nM | 5.06 | Binding affinity to human AviTEV6His-tagged KRAS isoform 4B G12D mutant (1 to 16... | 34889605 |
| Unchecked | IC50 | = | 54000.0 | nM | 4.27 | Inhibition of human C-terminal Avi biotinylated tagged KRAS isoform 4B G12D muta... | 34889605 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34889605 | 10.1021/acs.jmedchem.1c01688 | Unchecked | 2 |
| 34889605 | 10.1021/acs.jmedchem.1c01688 | GTPase KRas | 1 |
Data from ChEMBL 36 via Core Engine