Compound Detail
CHEMBL4177352
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CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CC[S+](C)[O-])NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O
Basic Information
| ChEMBL ID | CHEMBL4177352 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QDSFCWAUKOHAOZ-HVYTWZIXSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
18
Publications
0
Known Names
Molecular Properties
760.9
MW (Da)
-2.13
ALogP
9
HBA
7
HBD
261.1
PSA (Ų)
0.14
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 4.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| K562 CHEMBL385 | IC50 | 4.96 | 4.96 | 11000.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 4.92 | 4.92 | 12000.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 4.92 | 4.92 | 12000.0 | 1 |
| SNU-638 CHEMBL614935 | IC50 | 4.92 | 4.92 | 12000.0 | 1 |
| SK-HEP1 CHEMBL614912 | IC50 | 4.89 | 4.89 | 13000.0 | 1 |
| A549 CHEMBL392 | IC50 | 4.82 | 4.82 | 15000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| K562 | IC50 | = | 11000.0 | nM | 4.96 | Cytotoxicity against human K562 cells after 72 hrs by sulforhodamine B assay | 29893558 |
| MDA-MB-231 | IC50 | = | 12000.0 | nM | 4.92 | Cytotoxicity against human MDA-MB-231 cells after 72 hrs by sulforhodamine B ass... | 29893558 |
| HCT-116 | IC50 | = | 12000.0 | nM | 4.92 | Cytotoxicity against human HCT116 cells after 72 hrs by sulforhodamine B assay | 29893558 |
| SNU-638 | IC50 | = | 12000.0 | nM | 4.92 | Cytotoxicity against human SNU638 cells after 72 hrs by sulforhodamine B assay | 29893558 |
| SK-HEP1 | IC50 | = | 13000.0 | nM | 4.89 | Cytotoxicity against human SKHEP1 cells after 72 hrs by sulforhodamine B assay | 29893558 |
| A549 | IC50 | = | 15000.0 | nM | 4.82 | Cytotoxicity against human A549 cells after 72 hrs by sulforhodamine B assay | 29893558 |
Literature References
Data from ChEMBL 36 via Core Engine