Compound Detail
CHEMBL5597586
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CNS(=O)(=O)Nc1cccc(Cn2cnc3c(F)c(Nc4ccc(C5CC5)cc4F)c(C(=O)NOCCO)cc32)c1
Basic Information
| ChEMBL ID | CHEMBL5597586 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QJIMCCPZACTFFG-UHFFFAOYSA-N |
5
Targets
6
Activities
1
Assay Types
1
PK Parameters
8
Publications
0
Known Names
Molecular Properties
586.6
MW (Da)
3.51
ALogP
8
HBA
5
HBD
146.6
PSA (Ų)
0.13
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase B-raf CHEMBL5145 | IC50 | 8.3 | 8.3 | 5.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.8 | 7.31 | 16.0 | 2 |
| MIA PaCa-2 CHEMBL614725 | IC50 | 6.94 | 6.94 | 114.0 | 1 |
| Dual specificity mitogen-activated protein kinase kinase 1 CHEMBL3587 | IC50 | 6.92 | 6.92 | 119.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 6.65 | 6.65 | 223.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| t1/2 | - | - | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase B-raf | IC50 | = | 5.0 | nM | 8.3 | Inhibition of BRAF (unknown origin) | 39166848 |
| Unchecked | IC50 | = | 16.0 | nM | 7.8 | Inhibition of BRAF V6000E mutant (unknown origin) | 39166848 |
| MIA PaCa-2 | IC50 | = | 114.0 | nM | 6.94 | Antiproliferative activity against human MIA PaCa-2 cells harboring KRAS G12C mu... | 39166848 |
| Dual specificity mitogen-activated protein kinase kinase 1 | IC50 | = | 119.0 | nM | 6.92 | Inhibition of MEK1 (unknown origin) | 39166848 |
| Unchecked | IC50 | = | 152.0 | nM | 6.82 | Antiproliferative activity against mouse C26 cells harboring KRAS G12D mutant in... | 39166848 |
| HCT-116 | IC50 | = | 223.0 | nM | 6.65 | Antiproliferative activity against human HCT-116 cells harboring KRAS G13D mutan... | 39166848 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 39166848 | 10.1021/acs.jmedchem.4c00860 | MIA PaCa-2 | 2 |
| 39166848 | 10.1021/acs.jmedchem.4c00860 | HCT-116 | 2 |
| 39166848 | 10.1021/acs.jmedchem.4c00860 | Dual specificity mitogen-activated protein kinase kinase 1 | 2 |
| 39166848 | 10.1021/acs.jmedchem.4c00860 | Serine/threonine-protein kinase B-raf | 2 |
| 39166848 | 10.1021/acs.jmedchem.4c00860 | Unchecked | 2 |
| 39166848 | 10.1021/acs.jmedchem.4c00860 | ADMET | 2 |
| 39166848 | 10.1021/acs.jmedchem.4c00860 | HeLa | 1 |
| 39166848 | 10.1021/acs.jmedchem.4c00860 | H9c2 | 1 |
Data from ChEMBL 36 via Core Engine