Compound Detail
CHEMBL321399
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Basic Information
| ChEMBL ID | CHEMBL321399 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VXADTXQUXBSKRJ-UHFFFAOYSA-N |
6
Targets
9
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names
Molecular Properties
365.4
MW (Da)
0.38
ALogP
8
HBA
1
HBD
130.9
PSA (Ų)
0.42
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 9 meas. best 7.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| EMT6 CHEMBL614294 | IC50 | 7.28 | 7.28 | 53.0 | 1 |
| V79 CHEMBL614074 | IC50 | 6.82 | 6.82 | 150.0 | 1 |
| SK-OV-3 CHEMBL614925 | IC50 | 6.35 | 6.35 | 450.0 | 1 |
| WiDr-NTR CHEMBL612808 | IC50 | 6.14 | 6.14 | 720.0 | 1 |
| Trypanosoma brucei CHEMBL612849 | IC50 | 6.05 | 6.05 | 890.0 | 1 |
| Trypanosoma cruzi CHEMBL368 | IC50 | 5.8 | 5.8 | 1590.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| EMT6 | IC50 | = | 53.0 | nM | 7.28 | Growth inhibitory potency against NTR-Transfected (nitroreductase) mouse mammary... | 15163209 |
| V79 | IC50 | = | 150.0 | nM | 6.82 | Growth inhibitory potency against NTR-Transfected (nitroreductase) chinese hamst... | 15163209 |
| SK-OV-3 | IC50 | = | 450.0 | nM | 6.35 | Growth inhibitory potency against NTR-Transfected (nitroreductase) human ovarian... | 15163209 |
| WiDr-NTR | IC50 | = | 720.0 | nM | 6.14 | Growth inhibitory potency against NTR-Transfected (nitroreductase) human colon c... | 15163209 |
| Trypanosoma brucei | IC50 | = | 890.0 | nM | 6.05 | Antitrypanosomal activity against Trypanosoma brucei BSF overexpressing NTR gene... | 20679506 |
| Trypanosoma cruzi | IC50 | = | 1590.0 | nM | 5.8 | Antitrypanosomal activity against Trypanosoma cruzi clone Cl-Brener infected in ... | 20679506 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15163209 | 10.1021/jm0498699 | V79 | 4 |
| 15163209 | 10.1021/jm0498699 | WiDr | 3 |
| 15163209 | 10.1021/jm0498699 | Mus musculus | 3 |
| 15163209 | 10.1021/jm0498699 | No relevant target | 2 |
| 15163209 | 10.1021/jm0498699 | SK-OV-3 | 2 |
| 15163209 | 10.1021/jm0498699 | EMT6 | 2 |
| 20679506 | 10.1128/aac.00800-10 | ADMET | 2 |
| 15163209 | 10.1021/jm0498699 | Modulator of drug activity A | 1 |
| 15163209 | 10.1021/jm0498699 | WiDr-NTR | 1 |
| 15163209 | 10.1021/jm0498699 | Unchecked | 1 |
| 20679506 | 10.1128/aac.00800-10 | V79 | 1 |
| 20679506 | 10.1128/aac.00800-10 | Vero | 1 |
| 20679506 | 10.1128/aac.00800-10 | Trypanosoma brucei | 1 |
| 20679506 | 10.1128/aac.00800-10 | Trypanosoma cruzi | 1 |
| 20679506 | 10.1128/aac.00800-10 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine