Compound Detail
CHEMBL5184590
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Cc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cc3c(cc2n1)OC[C@H]1CN(C(=O)C2(C#N)CC2)CCN31
Basic Information
| ChEMBL ID | CHEMBL5184590 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KKFFOOWORPUAJB-NVXWUHKLSA-N |
4
Targets
6
Activities
1
Assay Types
7
PK Parameters
8
Publications
0
Known Names
Molecular Properties
536.6
MW (Da)
4.90
ALogP
7
HBA
1
HBD
94.4
PSA (Ų)
0.50
QED
1
Ro5 Violations
5
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 |
|---|---|---|---|---|---|
| Son of sevenless homolog 1 CHEMBL2079846 | IC50 | 8.3 | 8.09 | 5.0 | 3 |
| SOS1-KRAS CHEMBL5465393 | IC50 | 8.08 | 8.08 | 8.4 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.85 | 7.85 | 14.0 | 1 |
| MIA PaCa-2 CHEMBL614725 | IC50 | 6.75 | 6.75 | 178.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 4460.0 | ng.hr.mL-1 | Mus musculus |
| CL | 37.2 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 1118.23 | nM | Mus musculus |
| MRT | 4.43 | hr | Mus musculus |
| T1/2 | 3.87 | hr | Mus musculus |
| T1/2 | 1.123 | hr | Mus musculus |
| Tmax | 1.33 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Son of sevenless homolog 1 | IC50 | = | 5.0 | nM | 8.3 | Inhibition of SOS1 in human Calu-1 cells assessed as reduction in pERK level inc... | 37778239 |
| SOS1-KRAS | IC50 | = | 8.4 | nM | 8.08 | Inhibition of N-terminal His6-tagged human recombinant SOS1(564 to 1049 residues... | 36173339 |
| Son of sevenless homolog 1 | IC50 | = | 8.4 | nM | 8.08 | Inhibition of SOS1 (unknown origin) by HTRF assay | 37778239 |
| Son of sevenless homolog 1 | IC50 | = | 13.0 | nM | 7.89 | Inhibition of SOS1 in human DLD-1 cells assessed as reduction in ERK phosphoryla... | 36173339 |
| Unchecked | IC50 | = | 14.0 | nM | 7.85 | Inhibition of SOS1/KRAS G13D mutant protein-protein interaction in human DLD-1 c... | 36384290 |
| MIA PaCa-2 | IC50 | = | 178.0 | nM | 6.75 | Antiproliferative activity against human MIA PaCa-2 cells assessed as reduction ... | 37778239 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36384290 | 10.1021/acs.jmedchem.2c01517 | ADMET | 6 |
| 37778239 | 10.1016/j.ejmech.2023.115828 | Son of sevenless homolog 1 | 2 |
| 37778239 | 10.1016/j.ejmech.2023.115828 | MIA PaCa-2 | 2 |
| 37778239 | 10.1016/j.ejmech.2023.115828 | ADMET | 2 |
| 36173339 | 10.1021/acs.jmedchem.2c00986 | SOS1-KRAS | 1 |
| 36173339 | 10.1021/acs.jmedchem.2c00986 | Son of sevenless homolog 1 | 1 |
| 36384290 | 10.1021/acs.jmedchem.2c01517 | Unchecked | 1 |
| 37778239 | 10.1016/j.ejmech.2023.115828 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine