Compound Detail
CHEMBL188891
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CN[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)O)C(C)C)C(C)(C)C
Basic Information
| ChEMBL ID | CHEMBL188891 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WZLJYUDYRZOTKD-JPYMPUFUSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
445.6
MW (Da)
2.86
ALogP
4
HBA
3
HBD
98.7
PSA (Ų)
0.48
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 6.22 | 6.22 | 603.0 | 1 |
| KB CHEMBL398 | IC50 | 6.19 | 6.19 | 646.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.4 | 5.35 | 4000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 603.0 | nM | 6.22 | Concentration required to inhibit tumor cell growth in KB-3-1 cells | 15341492 |
| KB | IC50 | = | 646.0 | nM | 6.19 | Concentration required to inhibit tumor cell growth in KB-8-5 cells | 15341492 |
| MCF7 | IC50 | = | 4000.0 | nM | 5.4 | Cytotoxicity activity against human MCF7 cells expressing p53 mutant by MTT assa... | 12608848 |
| MCF7 | IC50 | = | 5000.0 | nM | 5.3 | Antimitotic activity against human MCF7 cells expressing p53 mutant by MTT assay | 12608848 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15341492 | 10.1021/jm040056u | KB | 2 |
| 12608848 | 10.1021/np020375t | MCF7 | 2 |
| 15341492 | 10.1021/jm040056u | Tubulin beta-1 chain | 1 |
| 15341492 | 10.1021/jm040056u | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine