Compound Detail
CHEMBL4568628
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COc1cc(NC(=O)[C@@H](Cc2ccccc2)NC2=C/C(=N/O)c3ccccc3C2=O)cc(OC)c1
Basic Information
| ChEMBL ID | CHEMBL4568628 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BTNMSAUAXSTYIU-QGCFADIRSA-N |
6
Targets
7
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
471.5
MW (Da)
3.80
ALogP
7
HBA
3
HBD
109.2
PSA (Ų)
0.34
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.92
Kd 2 meas. best 7.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HepG2 CHEMBL395 | IC50 | 7.92 | 7.92 | 12.0 | 1 |
| SK-OV-3 CHEMBL614925 | IC50 | 7.55 | 7.55 | 28.0 | 1 |
| A549 CHEMBL392 | IC50 | 7.48 | 7.48 | 33.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 7.43 | 7.43 | 37.0 | 1 |
| Indoleamine 2,3-dioxygenase 1 CHEMBL4685 | IC50 | 7.34 | 7.34 | 46.0 | 1 |
| Indoleamine 2,3-dioxygenase 1 CHEMBL4685 | Kd | 7.1 | 7.1 | 80.0 | 1 |
| Signal transducer and activator of transcription 3 CHEMBL4026 | Kd | 6.28 | 6.28 | 530.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HepG2 | IC50 | = | 12.0 | nM | 7.92 | Cytotoxicity against human HepG2 cells assessed as cell growth inhibition after ... | 31999451 |
| SK-OV-3 | IC50 | = | 28.0 | nM | 7.55 | Cytotoxicity against human SKOV3 cells assessed as cell growth inhibition after ... | 31999451 |
| A549 | IC50 | = | 33.0 | nM | 7.48 | Cytotoxicity against human A549 cells assessed as cell growth inhibition after 4... | 31999451 |
| HCT-116 | IC50 | = | 37.0 | nM | 7.43 | Cytotoxicity against human HCT116 cells assessed as cell growth inhibition after... | 31999451 |
| Indoleamine 2,3-dioxygenase 1 | IC50 | = | 46.0 | nM | 7.34 | Inhibition of recombinant human IDO1 using L-tryptophan as substrate incubated u... | 31999451 |
| Indoleamine 2,3-dioxygenase 1 | Kd | = | 80.0 | nM | 7.1 | Binding affinity to recombinant human IDO1 assessed as equilibrium dissociation ... | 31999451 |
| Signal transducer and activator of transcription 3 | Kd | = | 530.0 | nM | 6.28 | Binding affinity to STAT3 in human SKOV3 cells assessed as equilibrium dissociat... | 31999451 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31999451 | 10.1021/acs.jmedchem.9b01386 | Indoleamine 2,3-dioxygenase 1 | 5 |
| 31999451 | 10.1021/acs.jmedchem.9b01386 | Signal transducer and activator of transcription 3 | 5 |
| 31999451 | 10.1021/acs.jmedchem.9b01386 | B16-F10 | 3 |
| 31999451 | 10.1021/acs.jmedchem.9b01386 | HepG2 | 3 |
| 31999451 | 10.1021/acs.jmedchem.9b01386 | SK-OV-3 | 2 |
| 31999451 | 10.1021/acs.jmedchem.9b01386 | ADMET | 2 |
| 31999451 | 10.1021/acs.jmedchem.9b01386 | Signal transducer and activator of transcription 1-alpha/beta | 2 |
| 31999451 | 10.1021/acs.jmedchem.9b01386 | Unchecked | 2 |
| 31999451 | 10.1021/acs.jmedchem.9b01386 | HCT-116 | 1 |
| 31999451 | 10.1021/acs.jmedchem.9b01386 | A549 | 1 |
Data from ChEMBL 36 via Core Engine