Compound Detail
CHEMBL3126895
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Cc1nc(N)c2c(-c3cc4ccccc4o3)cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
Basic Information
| ChEMBL ID | CHEMBL3126895 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ACCURTHKPPQWKK-WVSUBDOOSA-N |
5
Targets
7
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
396.4
MW (Da)
1.35
ALogP
9
HBA
4
HBD
139.8
PSA (Ų)
0.41
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.3
EC50 2 meas. best 5.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| K562 CHEMBL385 | IC50 | 5.3 | 5.05 | 4990.0 | 2 |
| Hepatitis C virus CHEMBL379 | EC50 | 5.21 | 4.975 | 6140.0 | 2 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.2 | 5.2 | 6310.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 4.88 | 4.88 | 13100.0 | 1 |
| MRC5 CHEMBL614181 | IC50 | 4.04 | 4.04 | 91800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| K562 | IC50 | = | 4990.0 | nM | 5.3 | Cytostatic activity against paclitaxel-resistant human K562 cells after 72 hrs b... | 24397620 |
| Hepatitis C virus | EC50 | = | 6140.0 | nM | 5.21 | Antiviral activity against Hepatitis C virus subtype 1b infected in human HuH7 c... | 24397620 |
| NON-PROTEIN TARGET | IC50 | = | 6310.0 | nM | 5.2 | Cytostatic activity against human CEM-DNR-bulk cells after 72 hrs by MTT assay | 24397620 |
| HCT-116 | IC50 | = | 13100.0 | nM | 4.88 | Cytostatic activity against p53-deficient human HCT116 cells after 72 hrs by MTT... | 24397620 |
| K562 | IC50 | = | 15700.0 | nM | 4.8 | Cytostatic activity against human K562 cells after 72 hrs by MTT assay | 24397620 |
| Hepatitis C virus | EC50 | = | 18250.0 | nM | 4.74 | Antiviral activity against Hepatitis C virus subtype 2a infected in human HuH7 c... | 24397620 |
| MRC5 | IC50 | = | 91800.0 | nM | 4.04 | Cytostatic activity against human MRC5 cells after 72 hrs by MTT assay | 24397620 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24397620 | 10.1021/jm4018948 | Staphylococcus aureus | 2 |
| 24397620 | 10.1021/jm4018948 | Huh-7 | 2 |
| 24397620 | 10.1021/jm4018948 | Hepatitis C virus | 2 |
| 24397620 | 10.1021/jm4018948 | K562 | 2 |
| 24397620 | 10.1021/jm4018948 | HCT-116 | 2 |
| 24397620 | 10.1021/jm4018948 | NON-PROTEIN TARGET | 2 |
| 24397620 | 10.1021/jm4018948 | Escherichia coli | 2 |
| 24397620 | 10.1021/jm4018948 | Pseudomonas aeruginosa | 2 |
| 24397620 | 10.1021/jm4018948 | CCRF-CEM | 1 |
| 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 | BJ | 1 |
| 24397620 | 10.1021/jm4018948 | Mycobacterium tuberculosis | 1 |
| 24397620 | 10.1021/jm4018948 | Enterococcus faecalis | 1 |
| 24397620 | 10.1021/jm4018948 | A549 | 1 |
| 24397620 | 10.1021/jm4018948 | HepG2 | 1 |
| 24397620 | 10.1021/jm4018948 | HL-60 | 1 |
Data from ChEMBL 36 via Core Engine