Compound Detail
CHEMBL5434863
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[2H]C([2H])(Oc1nc(NCC2(N(C)C)CCC2)c2cnc(-c3cc(O)cc4ccc(F)c(C#C)c34)c(F)c2n1)C12CCCN1CC(=C(F)F)C2
Basic Information
| ChEMBL ID | CHEMBL5434863 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PIMZHUSKDVSLAG-FKUWIZNHSA-N |
| Parent Compound | CHEMBL5499966 |
| Active Moiety | CHEMBL5499966 |
6
Targets
6
Activities
1
Assay Types
3
PK Parameters
7
Publications
0
Known Names
Molecular Properties
646.7
MW (Da)
6.47
ALogP
8
HBA
2
HBD
86.6
PSA (Ų)
0.17
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 9.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| AGS CHEMBL613860 | IC50 | 9.22 | 9.22 | 0.6 | 1 |
| Unchecked CHEMBL612545 | IC50 | 8.92 | 8.92 | 1.2 | 1 |
| ASPC1 CHEMBL612588 | IC50 | 8.77 | 8.77 | 1.7 | 1 |
| GTPase KRas CHEMBL2189121 | IC50 | 7.73 | 7.73 | 18.5 | 1 |
| A549 CHEMBL392 | IC50 | 6.3 | 6.3 | 499.0 | 1 |
| NCI-H1299 CHEMBL612255 | IC50 | 5.74 | 5.74 | 1818.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 562.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 33.4 | mL.min-1.kg-1 | Rattus norvegicus |
| T1/2 | 6.91 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| AGS | IC50 | = | 0.6 | nM | 9.22 | Antiproliferative activity against human AGS cells harboring KRAS G12D mutant as... | 37921024 |
| Unchecked | IC50 | = | 1.21 | nM | 8.92 | Inhibition of recombinant human His6-tagged KRAS4B G12D mutant incubated for 1 h... | 37921024 |
| ASPC1 | IC50 | = | 1.7 | nM | 8.77 | Antiproliferative activity against human ASPC1 cells harboring KRAS G12D mutant ... | 37921024 |
| GTPase KRas | IC50 | = | 18.51 | nM | 7.73 | Inhibition of recombinant human GTP-bound KRAS wild type (1 to 169 residues) inc... | 37921024 |
| A549 | IC50 | = | 499.0 | nM | 6.3 | Antiproliferative activity against human A549 cells harboring KRAS G12D mutant a... | 37921024 |
| NCI-H1299 | IC50 | = | 1818.0 | nM | 5.74 | Antiproliferative activity against human NCI-H1299 cells harboring KRAS wild typ... | 37921024 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37921024 | 10.1021/acs.jmedchem.3c01724 | ASPC1 | 9 |
| 37921024 | 10.1021/acs.jmedchem.3c01724 | GTPase KRas | 5 |
| 37921024 | 10.1021/acs.jmedchem.3c01724 | ADMET | 3 |
| 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 |
| 37921024 | 10.1021/acs.jmedchem.3c01724 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine