Compound Detail
CHEMBL5396975
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C=CC(=O)N1CCN(c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c2cc(-c2cccc4cccc(C)c24)n3C)C[C@@H]1CC#N
Basic Information
| ChEMBL ID | CHEMBL5396975 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HCSKCYFFHLJNOD-AWYDNWMNSA-N |
6
Targets
6
Activities
1
Assay Types
9
PK Parameters
9
Publications
0
Known Names
Molecular Properties
607.7
MW (Da)
5.17
ALogP
8
HBA
0
HBD
90.5
PSA (Ų)
0.27
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NCI-H358 CHEMBL614135 | IC50 | 6.8 | 6.8 | 160.0 | 1 |
| SOS1-KRAS CHEMBL5465393 | IC50 | 6.68 | 6.68 | 210.0 | 1 |
| GTPase KRas CHEMBL2189121 | IC50 | 6.47 | 6.47 | 340.0 | 1 |
| MIA PaCa-2 CHEMBL614725 | IC50 | 6.06 | 6.06 | 870.0 | 1 |
| NCI-H1975 CHEMBL614348 | IC50 | 5.1 | 5.1 | 7910.0 | 1 |
| A549 CHEMBL392 | IC50 | 4.52 | 4.52 | 29900.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 801.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 804.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 600.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 835.0 | ng.hr.mL-1 | Mus musculus |
| CL | 3739.0 | mL.min-1.kg-1 | Mus musculus |
| F | 10.4 | % | Mus musculus |
| T1/2 | 0.93 | hr | Mus musculus |
| T1/2 | 4.79 | hr | Mus musculus |
| Tmax | 0.083 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NCI-H358 | IC50 | = | 160.0 | nM | 6.8 | Antiproliferative activity against human NCI-H358 cells harboring KRAS G12C muta... | 36395648 |
| SOS1-KRAS | IC50 | = | 210.0 | nM | 6.68 | Inhibition of KRAS G12C mutant/SOS1 (unknown origin) interaction incubated for 2... | 36395648 |
| GTPase KRas | IC50 | = | 340.0 | nM | 6.47 | Inhibition of KRAS G12C mutant (unknown origin) | 37542991 |
| MIA PaCa-2 | IC50 | = | 870.0 | nM | 6.06 | Antiproliferative activity against human MIA PaCa-2 cells harboring KRAS G12C mu... | 36395648 |
| NCI-H1975 | IC50 | = | 7910.0 | nM | 5.1 | Antiproliferative activity against human NCI-H1975 cells harboring wild-type KRA... | 36395648 |
| A549 | IC50 | = | 29900.0 | nM | 4.52 | Antiproliferative activity against human A549 cells harboring KRAS G12S mutant a... | 36395648 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36395648 | 10.1016/j.ejmech.2022.114907 | NCI-H358 | 27 |
| 36395648 | 10.1016/j.ejmech.2022.114907 | ADMET | 22 |
| 36395648 | 10.1016/j.ejmech.2022.114907 | GTPase KRas | 8 |
| 36395648 | 10.1016/j.ejmech.2022.114907 | SOS1-KRAS | 2 |
| 36395648 | 10.1016/j.ejmech.2022.114907 | Unchecked | 2 |
| 37542991 | 10.1016/j.ejmech.2023.115698 | GTPase KRas | 2 |
| 36395648 | 10.1016/j.ejmech.2022.114907 | MIA PaCa-2 | 1 |
| 36395648 | 10.1016/j.ejmech.2022.114907 | NCI-H1975 | 1 |
| 36395648 | 10.1016/j.ejmech.2022.114907 | A549 | 1 |
Data from ChEMBL 36 via Core Engine