Compound Detail
CHEMBL4471189
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COc1cc2c(cc1OCCCC(=O)Nc1cn(C)c(C(=O)Nc3ccc(-c4cc(C(=O)NCC(C)(C)SSC)n(C)c4)cc3)n1)N=C[C@@H]1Cc3ccccc3CN1C2=O
Basic Information
| ChEMBL ID | CHEMBL4471189 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LTKJEPQKLCEJLH-YTTGMZPUSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
849.0
MW (Da)
7.29
ALogP
12
HBA
3
HBD
161.2
PSA (Ų)
0.07
QED
3
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 11.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 11.0 | 11.0 | 0.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 0.01 | nM | 11.0 | Cytotoxicity against human NCI-H2110 cells assessed as reduction in cell viabili... | 31350125 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31350125 | 10.1016/j.bmcl.2019.07.031 | KB | 1 |
| 31350125 | 10.1016/j.bmcl.2019.07.031 | Unchecked | 1 |
| 31350125 | 10.1016/j.bmcl.2019.07.031 | NAMALVA | 1 |
Data from ChEMBL 36 via Core Engine