Compound Detail
CHEMBL4456598
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C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cc(O)cc4ccccc24)C3)CC1
Basic Information
| ChEMBL ID | CHEMBL4456598 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GQSSXKRUKAMOQS-QFIPXVFZSA-N |
2
Targets
4
Activities
1
Assay Types
6
PK Parameters
8
Publications
0
Known Names
Molecular Properties
528.7
MW (Da)
3.21
ALogP
8
HBA
1
HBD
85.3
PSA (Ų)
0.49
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.32
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| GTPase KRas CHEMBL2189121 | IC50 | 7.32 | 7.11 | 48.0 | 3 |
| Unchecked CHEMBL612545 | IC50 | 6.85 | 6.85 | 142.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 880.0 | ng.hr.mL-1 | Mus musculus |
| CL | 46.0 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 1116.03 | nM | Mus musculus |
| F | 2.4 | % | Mus musculus |
| T1/2 | 0.96 | hr | Mus musculus |
| Tmax | 1.0 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| GTPase KRas | IC50 | = | 48.0 | nM | 7.32 | Inhibition of KRAS G12C mutant in human MIAPaCa2 cells assessed as reduction in ... | 30613331 |
| GTPase KRas | IC50 | = | 70.0 | nM | 7.16 | Inhibition of KRAS G12C mutant in human NCI-H358 cells assessed as reduction in ... | 30613331 |
| GTPase KRas | IC50 | = | 142.0 | nM | 6.85 | Inhibition of KRAS G12C mutant in human NCI-H358 cells assessed as reduction in ... | 32250617 |
| Unchecked | IC50 | = | 142.0 | nM | 6.85 | Inhibition of ERK phosphorylation in human NCI-H358 cells incubated for 3 hrs | 37542991 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30613331 | 10.1021/acsmedchemlett.8b00382 | ADMET | 23 |
| 32250617 | 10.1021/acs.jmedchem.9b02052 | ADMET | 8 |
| 30613331 | 10.1021/acsmedchemlett.8b00382 | GTPase KRas | 6 |
| 30613331 | 10.1021/acsmedchemlett.8b00382 | Mus musculus | 2 |
| 30613331 | 10.1021/acsmedchemlett.8b00382 | MIA PaCa-2 | 2 |
| 32250617 | 10.1021/acs.jmedchem.9b02052 | GTPase KRas | 1 |
| 34520956 | 10.1016/j.ejmech.2021.113816 | GTPase KRas | 1 |
| 37542991 | 10.1016/j.ejmech.2023.115698 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine