Compound Detail
CHEMBL4169045
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CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]([C@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](C)NC1=O
Basic Information
| ChEMBL ID | CHEMBL4169045 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JNFMGBFWLBELHH-HGEJZMCISA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
18
Publications
0
Known Names
Molecular Properties
713.8
MW (Da)
-1.91
ALogP
9
HBA
7
HBD
226.6
PSA (Ų)
0.17
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HCT-116 CHEMBL394 | IC50 | 5.35 | 5.35 | 4500.0 | 1 |
| SK-HEP1 CHEMBL614912 | IC50 | 5.14 | 5.14 | 7200.0 | 1 |
| A549 CHEMBL392 | IC50 | 5.13 | 5.13 | 7400.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
| SNU-638 CHEMBL614935 | IC50 | 4.62 | 4.62 | 24000.0 | 1 |
| K562 CHEMBL385 | IC50 | 4.52 | 4.52 | 30000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HCT-116 | IC50 | = | 4500.0 | nM | 5.35 | Cytotoxicity against human HCT116 cells after 72 hrs by sulforhodamine B assay | 29893558 |
| SK-HEP1 | IC50 | = | 7200.0 | nM | 5.14 | Cytotoxicity against human SKHEP1 cells after 72 hrs by sulforhodamine B assay | 29893558 |
| A549 | IC50 | = | 7400.0 | nM | 5.13 | Cytotoxicity against human A549 cells after 72 hrs by sulforhodamine B assay | 29893558 |
| MDA-MB-231 | IC50 | = | 10000.0 | nM | 5.0 | Cytotoxicity against human MDA-MB-231 cells after 72 hrs by sulforhodamine B ass... | 29893558 |
| SNU-638 | IC50 | = | 24000.0 | nM | 4.62 | Cytotoxicity against human SNU638 cells after 72 hrs by sulforhodamine B assay | 29893558 |
| K562 | IC50 | = | 30000.0 | nM | 4.52 | Cytotoxicity against human K562 cells after 72 hrs by sulforhodamine B assay | 29893558 |
Literature References
Data from ChEMBL 36 via Core Engine