Compound Detail
CHEMBL5206068
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CC=C(C#N)C(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)C[C@@H]1CC#N
Basic Information
| ChEMBL ID | CHEMBL5206068 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZVHMDDSGTOTKLZ-UIOOFZCWSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
625.2
MW (Da)
4.72
ALogP
9
HBA
0
HBD
112.6
PSA (Ų)
0.27
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.02
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| GTPase KRas CHEMBL2189121 | IC50 | 7.02 | 7.02 | 96.3 | 1 |
| NCI-H358 CHEMBL614135 | IC50 | 5.29 | 5.29 | 5130.0 | 1 |
| A549 CHEMBL392 | IC50 | 5.09 | 5.09 | 8200.0 | 1 |
| NCI-H23 CHEMBL614997 | IC50 | 5.02 | 5.02 | 9550.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| GTPase KRas | IC50 | = | 96.32 | nM | 7.02 | Inhibition of KRAS G12C mutant (unknown origin) assessed as inhibition of SOS1-c... | 35007863 |
| NCI-H358 | IC50 | = | 5130.0 | nM | 5.29 | Antiproliferative activity against human NCI-H358 cells harboring KRAS G12C muta... | 35007863 |
| A549 | IC50 | = | 8200.0 | nM | 5.09 | Antiproliferative activity against human A549 cells harboring KRAS G12S mutant m... | 35007863 |
| NCI-H23 | IC50 | = | 9550.0 | nM | 5.02 | Antiproliferative activity against human NCI-H23 cells harboring KRAS G12C mutan... | 35007863 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35007863 | 10.1016/j.ejmech.2021.114088 | GTPase KRas | 1 |
| 35007863 | 10.1016/j.ejmech.2021.114088 | NCI-H358 | 1 |
| 35007863 | 10.1016/j.ejmech.2021.114088 | NCI-H23 | 1 |
| 35007863 | 10.1016/j.ejmech.2021.114088 | A549 | 1 |
Data from ChEMBL 36 via Core Engine