Compound Detail
CHEMBL3127057
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Basic Information
| ChEMBL ID | CHEMBL3127057 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NHBDQJUSBFAFSA-WOUKDFQISA-N |
6
Targets
7
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
423.2
MW (Da)
0.37
ALogP
8
HBA
3
HBD
100.6
PSA (Ų)
0.37
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.3
EC50 1 meas. best 4.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HL-60 CHEMBL383 | IC50 | 7.3 | 7.3 | 50.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 6.6 | 6.6 | 250.0 | 1 |
| K562 CHEMBL385 | IC50 | 5.11 | 5.045 | 7730.0 | 2 |
| Hepatitis C virus CHEMBL379 | EC50 | 4.72 | 4.72 | 19210.0 | 1 |
| BJ CHEMBL614358 | IC50 | 4.07 | 4.07 | 86100.0 | 1 |
| Mycobacterium tuberculosis CHEMBL360 | IC50 | 4.06 | 4.06 | 87100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HL-60 | IC50 | = | 50.0 | nM | 7.3 | Antiproliferative activity against human HL60 cells after 72 hrs by XTT assay | 24397620 |
| NON-PROTEIN TARGET | IC50 | = | 250.0 | nM | 6.6 | Antiproliferative activity against human HeLaS3 cells after 72 hrs by XTT assay | 24397620 |
| K562 | IC50 | = | 7730.0 | nM | 5.11 | Cytostatic activity against paclitaxel-resistant human K562 cells after 72 hrs b... | 24397620 |
| K562 | IC50 | = | 10500.0 | nM | 4.98 | Cytostatic activity against human K562 cells after 72 hrs by MTT assay | 24397620 |
| Hepatitis C virus | EC50 | = | 19210.0 | nM | 4.72 | Antiviral activity against Hepatitis C virus subtype 1b infected in human HuH7 c... | 24397620 |
| BJ | IC50 | = | 86100.0 | nM | 4.07 | Cytostatic activity against human BJ cells after 72 hrs by MTT assay | 24397620 |
| Mycobacterium tuberculosis | IC50 | = | 87100.0 | nM | 4.06 | Antimycobacterial activity against Mycobacterium bovis BCG after 5 days by MTT a... | 24397620 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24397620 | 10.1021/jm4018948 | Staphylococcus aureus | 2 |
| 24397620 | 10.1021/jm4018948 | Escherichia coli | 2 |
| 24397620 | 10.1021/jm4018948 | Pseudomonas aeruginosa | 2 |
| 24397620 | 10.1021/jm4018948 | Hepatitis C virus | 2 |
| 24397620 | 10.1021/jm4018948 | K562 | 2 |
| 24397620 | 10.1021/jm4018948 | NON-PROTEIN TARGET | 2 |
| 24397620 | 10.1021/jm4018948 | Huh-7 | 2 |
| 24397620 | 10.1021/jm4018948 | HCT-116 | 2 |
| 24397620 | 10.1021/jm4018948 | Staphylococcus haemolyticus | 1 |
| 24397620 | 10.1021/jm4018948 | Candida albicans | 1 |
| 24397620 | 10.1021/jm4018948 | Candida parapsilosis | 1 |
| 24397620 | 10.1021/jm4018948 | Pichia kudriavzevii | 1 |
| 24397620 | 10.1021/jm4018948 | Candida tropicalis | 1 |
| 24397620 | 10.1021/jm4018948 | MRC5 | 1 |
| 24397620 | 10.1021/jm4018948 | CCRF-CEM | 1 |
| 24397620 | 10.1021/jm4018948 | A549 | 1 |
| 24397620 | 10.1021/jm4018948 | HepG2 | 1 |
| 24397620 | 10.1021/jm4018948 | HL-60 | 1 |
| 24397620 | 10.1021/jm4018948 | BJ | 1 |
| 24397620 | 10.1021/jm4018948 | Mycobacterium tuberculosis | 1 |
Data from ChEMBL 36 via Core Engine