Compound Detail
CHEMBL4454645
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
C=CC(=O)N1CCN(c2nc(=O)n(-c3ccccc3C(C)C)c3cc(-c4ccccc4Cl)c(Cl)cc23)[C@@H](C)C1
Basic Information
| ChEMBL ID | CHEMBL4454645 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BKOKCLRZABZCFB-FQEVSTJZSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
561.5
MW (Da)
6.71
ALogP
5
HBA
0
HBD
58.4
PSA (Ų)
0.25
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MIA PaCa-2 CHEMBL614725 | IC50 | 7.75 | 6.93 | 18.0 | 2 |
| GTPase KRas CHEMBL2189121 | IC50 | 6.66 | 6.66 | 220.0 | 1 |
| NCI-H358 CHEMBL614135 | IC50 | 5.83 | 5.83 | 1480.0 | 1 |
| A549 CHEMBL392 | IC50 | 5.13 | 5.13 | 7400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MIA PaCa-2 | IC50 | = | 18.0 | nM | 7.75 | Antiproliferative activity against human MIAPaCa2 cells harboring KRAS G12C poin... | 31820981 |
| GTPase KRas | IC50 | = | 220.0 | nM | 6.66 | Inhibition of KRAS in human MIAPaca2 cells assessed as decrease in EGF-stimulate... | 31820981 |
| MIA PaCa-2 | IC50 | = | 770.0 | nM | 6.11 | Antiproliferative activity against human MIA PaCa-2 cells harboring KRAS G12C mu... | 36621179 |
| NCI-H358 | IC50 | = | 1480.0 | nM | 5.83 | Antiproliferative activity against human NCI-H358 cells harboring KRAS G12C muta... | 36621179 |
| A549 | IC50 | = | 7400.0 | nM | 5.13 | 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 | 3 |
| 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 |
| 36621179 | 10.1016/j.bmc.2023.117153 | GTPase KRas | 1 |
| 36621179 | 10.1016/j.bmc.2023.117153 | Protein cereblon-KRAS | 1 |
| 36621179 | 10.1016/j.bmc.2023.117153 | NCI-H358 | 1 |
| 36621179 | 10.1016/j.bmc.2023.117153 | MIA PaCa-2 | 1 |
Data from ChEMBL 36 via Core Engine