Compound Detail
CHEMBL3120620
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CC[C@H](C)[C@H](NC(=O)[C@H]1CCCCN1C)C(=O)N(C)[C@H](CCc1nc(C(=O)N[C@@H](Cc2ccccc2)C[C@H](C)C(=O)O)cs1)C(C)C
Basic Information
| ChEMBL ID | CHEMBL3120620 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IUQKJKPHUBJDJV-UMNBWOBWSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
669.9
MW (Da)
5.03
ALogP
7
HBA
3
HBD
131.9
PSA (Ų)
0.22
QED
2
Ro5 Violations
17
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 7.52
IC50 1 meas. best 9.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MDA-MB-231 CHEMBL400 | IC50 | 9.22 | 9.22 | 0.6 | 1 |
| MONO-MAC-6 CHEMBL2366062 | EC50 | 7.52 | 7.52 | 30.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MDA-MB-231 | IC50 | = | 0.6 | nM | 9.22 | Cytotoxicity against human MDA-MB-231 cells after 72 hrs by CellTitre-Blue assay | 24437936 |
| MONO-MAC-6 | EC50 | = | 30.0 | nM | 7.52 | Cytotoxicity against human MONO-MAC-6 cells after 24 hrs by MTT assay | 25028062 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24437936 | 10.1021/np4008014 | MDA-MB-231 | 4 |
| 24437936 | 10.1021/np4008014 | Unchecked | 2 |
| 24437936 | 10.1021/np4008014 | Tubulin | 2 |
| 24437936 | 10.1021/np4008014 | PBMC | 1 |
| 25028062 | 10.1016/j.bmc.2014.06.032 | MONO-MAC-6 | 1 |
| 25028062 | 10.1016/j.bmc.2014.06.032 | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine