Compound Detail
CHEMBL4563412
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COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCS)[C@@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2
Basic Information
| ChEMBL ID | CHEMBL4563412 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ANZJBCHSOXCCRQ-ZECVRFPTSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
738.3
MW (Da)
3.83
ALogP
11
HBA
3
HBD
156.5
PSA (Ų)
0.21
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NCI-H524 CHEMBL2366342 | IC50 | 7.96 | 7.96 | 11.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NCI-H524 | IC50 | = | 11.0 | nM | 7.96 | Cytotoxicity in human NCI-H524 cells pre-incubated for 2 hrs followed by compoun... | 30735385 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30735385 | 10.1021/acs.jmedchem.8b02036 | NCI-H524 | 1 |
Data from ChEMBL 36 via Core Engine