Compound Detail
CHEMBL4095942
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C=C1/C=C/C(=O)N[C@H](C)C(=O)N[C@@H](C(C)C)C(=O)O[C@@H]([C@H](C)CCCCCC)[C@H](CCOC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C(=O)N1
Basic Information
| ChEMBL ID | CHEMBL4095942 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CLFGBEPMTLGNDY-TUMNMHATSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
740.9
MW (Da)
5.04
ALogP
9
HBA
4
HBD
178.2
PSA (Ų)
0.12
QED
2
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| K562 CHEMBL385 | IC50 | 5.22 | 5.22 | 5950.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| K562 | IC50 | = | 5950.0 | nM | 5.22 | Cytotoxicity against human K562 cells measured after 72 hrs by MTT assay | 28075592 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28075592 | 10.1021/acs.jmedchem.6b01745 | K562 | 1 |
| 28075592 | 10.1021/acs.jmedchem.6b01745 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine