Compound Detail
CHEMBL5429116
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C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5C[C@H]6CC[C@@H](C5)N6)nc(OC(C)C56CCCN5CC(=C)C6)nc4c3F)c12
Basic Information
| ChEMBL ID | CHEMBL5429116 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ASAGJLNPRIRSRZ-ACSWPCSBSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
608.7
MW (Da)
5.31
ALogP
8
HBA
2
HBD
86.6
PSA (Ų)
0.23
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A549 CHEMBL392 | IC50 | 5.35 | 5.35 | 4500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A549 | IC50 | = | 4500.0 | nM | 5.35 | 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 | 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