Compound Detail
CHEMBL363988
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C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@H](N)C(C)(C)c1ccccc1C)C(C)(C)C)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL363988 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WABDMPFDIFLBNY-QSTMGXEESA-N |
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
473.7
MW (Da)
3.64
ALogP
4
HBA
3
HBD
112.7
PSA (Ų)
0.47
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 9.05
Target Activity Profile
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| KB 3-1 | IC50 | = | 0.9 | nM | 9.05 | Concentration required to kill human epidermoid KB-3-1 cell lines containing ver... | 15454219 |
| KB 3-1 | IC50 | = | 1.8 | nM | 8.74 | Concentration required to kill human epidermoid KB85 cell lines containing moder... | 15454219 |
| KB 3-1 | IC50 | = | 6.9 | nM | 8.16 | Concentration required to kill human epidermoid KB-3-1 cell lines containing ver... | 15454219 |
| KB 3-1 | IC50 | = | 13.8 | nM | 7.86 | Concentration required to kill human epidermoid KB85 cell lines containing moder... | 15454219 |
| KB | IC50 | = | 56.0 | nM | 7.25 | Concentration required to kill human epidermoid KBV1 cell lines containing very ... | 15454219 |
| KB | IC50 | = | 501.0 | nM | 6.3 | Concentration required to kill human epidermoid KBV1 cell lines containing very ... | 15454219 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15454219 | 10.1016/j.bmcl.2004.08.024 | KB 3-1 | 4 |
| 15454219 | 10.1016/j.bmcl.2004.08.024 | Bos taurus | 4 |
| 15454219 | 10.1016/j.bmcl.2004.08.024 | KB | 2 |
Data from ChEMBL 36 via Core Engine