Compound Detail
CHEMBL4465967
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Cc1cc(Br)ccc1NC(=O)[C@@H](Cc1ccccc1)NC1=C/C(=N/O)c2ccccc2C1=O
Basic Information
| ChEMBL ID | CHEMBL4465967 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HVAALELGGFFJPE-ZXCHFASESA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
504.4
MW (Da)
4.86
ALogP
5
HBA
3
HBD
90.8
PSA (Ų)
0.33
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.32
Target Activity Profile
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HepG2 | IC50 | = | 4780.0 | nM | 5.32 | Cytotoxicity against human HepG2 cells assessed as cell growth inhibition after ... | 31999451 |
| SK-OV-3 | IC50 | = | 7270.0 | nM | 5.14 | Cytotoxicity against human SKOV3 cells assessed as cell growth inhibition after ... | 31999451 |
| A549 | IC50 | = | 9480.0 | nM | 5.02 | Cytotoxicity against human A549 cells assessed as cell growth inhibition after 4... | 31999451 |
| HCT-116 | IC50 | = | 9890.0 | nM | 5.0 | Cytotoxicity against human HCT116 cells assessed as cell growth inhibition after... | 31999451 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31999451 | 10.1021/acs.jmedchem.9b01386 | Indoleamine 2,3-dioxygenase 1 | 1 |
| 31999451 | 10.1021/acs.jmedchem.9b01386 | HCT-116 | 1 |
| 31999451 | 10.1021/acs.jmedchem.9b01386 | SK-OV-3 | 1 |
| 31999451 | 10.1021/acs.jmedchem.9b01386 | A549 | 1 |
| 31999451 | 10.1021/acs.jmedchem.9b01386 | HepG2 | 1 |
Data from ChEMBL 36 via Core Engine