Compound Detail
CHEMBL4749693
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CSCC[C@H](NC(=O)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(C)C)C(N)=O
Basic Information
| ChEMBL ID | CHEMBL4749693 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZTCNECLWBSEGTQ-QGYPRGEPSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
772.0
MW (Da)
1.04
ALogP
9
HBA
8
HBD
247.6
PSA (Ų)
0.08
QED
2
Ro5 Violations
22
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.65
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MCF7 CHEMBL387 | IC50 | 6.65 | 6.65 | 223.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MCF7 | IC50 | = | 223.0 | nM | 6.65 | Cytotoxicity against human MCF7 cells assessed as inhibition of cell growth meas... | 33479633 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33479633 | 10.1039/c9md00489k | BXPC-3 | 1 |
| 33479633 | 10.1039/c9md00489k | Equilibrative nucleoside transporter 1 | 1 |
| 33479633 | 10.1039/c9md00489k | MCF7 | 1 |
| 33479633 | 10.1039/c9md00489k | PC-3 | 1 |
Data from ChEMBL 36 via Core Engine