Compound Detail
CHEMBL4581891
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O=C1C(N[C@H](Cc2ccccc2)C(=O)Nc2cccc(Br)c2)=C/C(=N/O)c2ccccc21
Basic Information
| ChEMBL ID | CHEMBL4581891 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AVBOCGWYLDYRGN-WEHFJGPMSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
490.4
MW (Da)
4.55
ALogP
5
HBA
3
HBD
90.8
PSA (Ų)
0.35
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HepG2 CHEMBL395 | IC50 | 7.0 | 7.0 | 100.0 | 1 |
| Indoleamine 2,3-dioxygenase 1 CHEMBL4685 | IC50 | 6.02 | 6.02 | 950.0 | 1 |
| SK-OV-3 CHEMBL614925 | IC50 | 5.97 | 5.97 | 1080.0 | 1 |
| A549 CHEMBL392 | IC50 | 5.92 | 5.92 | 1210.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 5.91 | 5.91 | 1220.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HepG2 | IC50 | = | 100.0 | nM | 7.0 | Cytotoxicity against human HepG2 cells assessed as cell growth inhibition after ... | 31999451 |
| Indoleamine 2,3-dioxygenase 1 | IC50 | = | 950.0 | nM | 6.02 | Inhibition of recombinant human IDO1 using L-tryptophan as substrate incubated u... | 31999451 |
| SK-OV-3 | IC50 | = | 1080.0 | nM | 5.97 | Cytotoxicity against human SKOV3 cells assessed as cell growth inhibition after ... | 31999451 |
| A549 | IC50 | = | 1210.0 | nM | 5.92 | Cytotoxicity against human A549 cells assessed as cell growth inhibition after 4... | 31999451 |
| HCT-116 | IC50 | = | 1220.0 | nM | 5.91 | 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