Compound Detail
CHEMBL5428592
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[2H]C([2H])(Oc1nc(NCC2(N(C)C)CCC2)c2cnc(-c3cc(N)cc4ccc(F)c(C#C)c34)c(F)c2n1)C12CCCN1CC(=C(F)F)C2
Basic Information
| ChEMBL ID | CHEMBL5428592 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VJSGPKXDFMFSLQ-FKUWIZNHSA-N |
| Parent Compound | CHEMBL5499975 |
| Active Moiety | CHEMBL5499975 |
3
Targets
3
Activities
1
Assay Types
3
PK Parameters
5
Publications
0
Known Names
Molecular Properties
645.7
MW (Da)
6.35
ALogP
8
HBA
2
HBD
92.4
PSA (Ų)
0.13
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.92
Target Activity Profile
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 218.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 81.1 | mL.min-1.kg-1 | Rattus norvegicus |
| T1/2 | 9.42 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| AGS | IC50 | = | 12.0 | nM | 7.92 | Antiproliferative activity against human AGS cells harboring KRAS G12D mutant as... | 37921024 |
| ASPC1 | IC50 | = | 28.4 | nM | 7.55 | Antiproliferative activity against human ASPC1 cells harboring KRAS G12D mutant ... | 37921024 |
| A549 | IC50 | = | 700.0 | nM | 6.16 | Antiproliferative activity against human A549 cells harboring KRAS G12D mutant a... | 37921024 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37921024 | 10.1021/acs.jmedchem.3c01724 | ADMET | 3 |
| 37921024 | 10.1021/acs.jmedchem.3c01724 | ASPC1 | 1 |
| 37921024 | 10.1021/acs.jmedchem.3c01724 | AGS | 1 |
| 37921024 | 10.1021/acs.jmedchem.3c01724 | A549 | 1 |
| 37921024 | 10.1021/acs.jmedchem.3c01724 | NCI-H1299 | 1 |
Data from ChEMBL 36 via Core Engine