Compound Detail
CHEMBL4458041
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C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C(C)C)ccnc3C)c3nc(-c4c(O)cccc4F)c(F)cc23)[C@@H](C)C1
Basic Information
| ChEMBL ID | CHEMBL4458041 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HKLAHDPYEAJDJT-KRWDZBQOSA-N |
3
Targets
3
Activities
1
Assay Types
3
PK Parameters
5
Publications
0
Known Names
Molecular Properties
560.6
MW (Da)
4.48
ALogP
8
HBA
1
HBD
104.5
PSA (Ų)
0.36
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MIA PaCa-2 CHEMBL614725 | IC50 | 7.8 | 7.8 | 16.0 | 1 |
| GTPase KRas CHEMBL2189121 | IC50 | 6.85 | 6.85 | 142.0 | 1 |
| A549 CHEMBL392 | IC50 | 4.31 | 4.31 | 49100.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 61.67 | mL.min-1.kg-1 | Mus musculus |
| F | 15.0 | % | Mus musculus |
| T1/2 | 0.3 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MIA PaCa-2 | IC50 | = | 16.0 | nM | 7.8 | Antiproliferative activity against human MIAPaCa2 cells harboring KRAS G12C poin... | 31820981 |
| GTPase KRas | IC50 | = | 142.0 | nM | 6.85 | Inhibition of KRAS in human MIAPaca2 cells assessed as decrease in EGF-stimulate... | 31820981 |
| A549 | IC50 | = | 49100.0 | nM | 4.31 | Antiproliferative activity against human A549 cells harboring KRAS G12S point mu... | 31820981 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31820981 | 10.1021/acs.jmedchem.9b01180 | ADMET | 7 |
| 31820981 | 10.1021/acs.jmedchem.9b01180 | No relevant target | 3 |
| 31820981 | 10.1021/acs.jmedchem.9b01180 | GTPase KRas | 1 |
| 31820981 | 10.1021/acs.jmedchem.9b01180 | MIA PaCa-2 | 1 |
| 31820981 | 10.1021/acs.jmedchem.9b01180 | A549 | 1 |
Data from ChEMBL 36 via Core Engine