Compound Detail
CHEMBL2419836
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CC[C@H](C)[C@H]1C(=O)N2CCCC[C@H]2C(=O)O[C@H](C(C)(C)C)C[C@@H](C)C[C@H](O)[C@H](C)C2=N[C@@H](/C=C(\C)C(=O)N[C@@H](Cc3ccc(OC)cc3)C(=O)N(C)[C@@H](C)C(=O)N1C)CS2
Basic Information
| ChEMBL ID | CHEMBL2419836 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VCMQMWKGIHWSPX-QYNQZOJXSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
854.2
MW (Da)
5.67
ALogP
10
HBA
2
HBD
158.2
PSA (Ų)
0.36
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NCI-H460 CHEMBL396 | IC50 | 8.47 | 8.47 | 3.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NCI-H460 | IC50 | = | 3.4 | nM | 8.47 | Cytotoxicity against human NCI-H460 cells after 48 hrs by MTT assay | 24016099 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24016099 | 10.1021/np4004992 | NCI-H460 | 1 |
Data from ChEMBL 36 via Core Engine