Compound Detail
CHEMBL4089316
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CC[C@H](C)[C@H]1C(=O)N2CCC[C@H]2C(=O)O[C@H](C(C)(C)C)C[C@@H](C)C[C@H](O)[C@H](C)C(=O)N2CCC(CC2)C(=O)N[C@@H](Cc2ccc(Cl)cc2)C(=O)N(C)[C@@H](C)C(=O)N1C
Basic Information
| ChEMBL ID | CHEMBL4089316 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NRFKHZODSXPWQQ-LRNUZRBOSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
830.5
MW (Da)
4.70
ALogP
8
HBA
2
HBD
156.9
PSA (Ų)
0.33
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HCT-116 CHEMBL394 | IC50 | 7.16 | 7.16 | 69.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HCT-116 | IC50 | = | 69.0 | nM | 7.16 | Cytotoxicity against human HCT116 cells assessed as reduction in cell viability ... | 28682609 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28682609 | 10.1021/acs.jmedchem.7b00833 | HCT-116 | 2 |
| 28682609 | 10.1021/acs.jmedchem.7b00833 | U-87 MG | 1 |
| 28682609 | 10.1021/acs.jmedchem.7b00833 | MKN-74 | 1 |
| 28682609 | 10.1021/acs.jmedchem.7b00833 | Huh-7 | 1 |
| 28682609 | 10.1021/acs.jmedchem.7b00833 | SK-OV-3 | 1 |
| 28682609 | 10.1021/acs.jmedchem.7b00833 | Unchecked | 1 |
| 28682609 | 10.1021/acs.jmedchem.7b00833 | 786-0 | 1 |
| 28682609 | 10.1021/acs.jmedchem.7b00833 | MCF7 | 1 |
| 28682609 | 10.1021/acs.jmedchem.7b00833 | A549 | 1 |
| 28682609 | 10.1021/acs.jmedchem.7b00833 | BXPC-3 | 1 |
Data from ChEMBL 36 via Core Engine