Compound Detail
CHEMBL5398447
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[2H]C([2H])(Oc1nc(N2C[C@H]3CC[C@@H](C2)N3)c2cnc(-c3cc(N)cc4ccc(F)c(C#C)c34)c(F)c2n1)C12CCCN1CC(=C(F)F)C2
Basic Information
| ChEMBL ID | CHEMBL5398447 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BXUWTUPVKIWRNH-WBGUKRJMSA-N |
| Parent Compound | CHEMBL5498565 |
| Active Moiety | CHEMBL5498565 |
6
Targets
6
Activities
1
Assay Types
11
PK Parameters
7
Publications
0
Known Names
Molecular Properties
629.7
MW (Da)
5.40
ALogP
8
HBA
2
HBD
92.4
PSA (Ų)
0.17
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 9.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| AGS CHEMBL613860 | IC50 | 9.05 | 9.05 | 0.9 | 1 |
| Unchecked CHEMBL612545 | IC50 | 8.92 | 8.92 | 1.2 | 1 |
| ASPC1 CHEMBL612588 | IC50 | 8.8 | 8.8 | 1.6 | 1 |
| GTPase KRas CHEMBL2189121 | IC50 | 7.78 | 7.78 | 16.7 | 1 |
| A549 CHEMBL392 | IC50 | 5.93 | 5.93 | 1187.0 | 1 |
| NCI-H1299 CHEMBL612255 | IC50 | 5.73 | 5.73 | 1849.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 2.89 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 102.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 168.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 15.0 | mL.min-1.g-1 | Rattus norvegicus |
| CL | 45.4 | mL.min-1.g-1 | Macaca mulatta |
| CL | 16.2 | mL.min-1.g-1 | Canis lupus familiaris |
| T1/2 | 0.382 | hr | Rattus norvegicus |
| T1/2 | 11.0 | hr | Rattus norvegicus |
| T1/2 | 92.4 | hr | Rattus norvegicus |
| T1/2 | 30.5 | hr | Macaca mulatta |
| T1/2 | 85.6 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| AGS | IC50 | = | 0.9 | nM | 9.05 | Antiproliferative activity against human AGS cells harboring KRAS G12D mutant as... | 37921024 |
| Unchecked | IC50 | = | 1.19 | nM | 8.92 | Inhibition of recombinant human His6-tagged KRAS4B G12D mutant incubated for 1 h... | 37921024 |
| ASPC1 | IC50 | = | 1.6 | nM | 8.8 | Antiproliferative activity against human ASPC1 cells harboring KRAS G12D mutant ... | 37921024 |
| GTPase KRas | IC50 | = | 16.69 | nM | 7.78 | Inhibition of recombinant human GTP-bound KRAS wild type (1 to 169 residues) inc... | 37921024 |
| A549 | IC50 | = | 1187.0 | nM | 5.93 | Antiproliferative activity against human A549 cells harboring KRAS G12D mutant a... | 37921024 |
| NCI-H1299 | IC50 | = | 1849.0 | nM | 5.73 | 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 | ADMET | 29 |
| 37921024 | 10.1021/acs.jmedchem.3c01724 | ASPC1 | 13 |
| 37921024 | 10.1021/acs.jmedchem.3c01724 | GTPase KRas | 10 |
| 37921024 | 10.1021/acs.jmedchem.3c01724 | AGS | 5 |
| 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