Compound Detail
CHEMBL371502
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Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)c2ccccc2O)[C@@H](O)[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL371502 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SABYITLYKSVAAD-CNEMSGBDSA-N |
8
Targets
13
Activities
2
Assay Types
5
PK Parameters
20
Publications
0
Known Names
Molecular Properties
466.4
MW (Da)
-1.58
ALogP
13
HBA
5
HBD
212.0
PSA (Ų)
0.28
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 9 meas. best 8.15
Ki 4 meas. best 8.97
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| AMP-binding enzyme family protein CHEMBL3308969 | Ki | 8.97 | 8.97 | 1.1 | 1 |
| Enoyl-[acyl-carrier-protein] reductase [NADH] CHEMBL1849 | Ki | 8.18 | 8.18 | 6.6 | 1 |
| Salicyl-AMP ligase / salicyl-S-ArCP synthetase CHEMBL5662 | Ki | 8.18 | 8.18 | 6.6 | 1 |
| AMP-binding enzyme family protein CHEMBL3308969 | IC50 | 8.15 | 7.7667 | 7.0 | 3 |
| Salicyl-AMP ligase / salicyl-S-ArCP synthetase CHEMBL5662 | IC50 | 7.97 | 7.97 | 10.7 | 1 |
| Pyochelin synthase PchD CHEMBL3308937 | IC50 | 7.9 | 7.9 | 12.5 | 1 |
| Anthranilate--CoA ligase CHEMBL4295626 | Ki | 7.06 | 7.06 | 88.0 | 1 |
| Mycobacterium tuberculosis CHEMBL360 | IC50 | 5.66 | 5.03 | 2200.0 | 2 |
| Yersinia pestis CHEMBL614597 | IC50 | 4.29 | 4.29 | 51200.0 | 1 |
| Transient receptor potential cation channel subfamily M member 2 CHEMBL1250402 | IC50 | 4.0 | 4.0 | 100000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 8650.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 1100.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 4.9 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 1.0 | % | Rattus norvegicus |
| T1/2 | 0.1833 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL3832761 | Mycobacterium tuberculosis | 17 |
| 29670706 | 10.1021/acsmedchemlett.8b00090 | Rattus norvegicus | 6 |
| 37859726 | 10.1039/d3md00201b | Mycobacterium tuberculosis | 4 |
| 16407990 | 10.1038/nchembio706 | Mycobacterium tuberculosis | 4 |
| 17967002 | 10.1021/jm070905o | Mycobacterium tuberculosis | 3 |
| 29670706 | 10.1021/acsmedchemlett.8b00090 | Mycobacterium tuberculosis | 3 |
| 24304219 | 10.1021/jm401497a | Transient receptor potential cation channel subfamily M member 2 | 3 |
| 16407990 | 10.1038/nchembio706 | Yersinia pestis | 3 |
| 16407990 | 10.1038/nchembio706 | AMP-binding enzyme family protein | 3 |
| 16392788 | 10.1021/jm051060o | Mycobacterium tuberculosis | 2 |
| 19053762 | 10.1021/jm8008037 | Mycobacterium tuberculosis | 2 |
| 16407990 | 10.1038/nchembio706 | Pyochelin synthase PchD | 1 |
| 16407990 | 10.1038/nchembio706 | Salicyl-AMP ligase / salicyl-S-ArCP synthetase | 1 |
| 19053762 | 10.1021/jm8008037 | Vero | 1 |
| 19053762 | 10.1021/jm8008037 | ADMET | 1 |
| 26875934 | 10.1016/j.bmc.2016.02.002 | No relevant target | 1 |
| - | 10.6019/CHEMBL3832761 | HepG2 | 1 |
| 37859726 | 10.1039/d3md00201b | Enoyl-[acyl-carrier-protein] reductase [NADH] | 1 |
| 19053762 | 10.1021/jm8008037 | Salicyl-AMP ligase / salicyl-S-ArCP synthetase | 1 |
| 18394884 | 10.1016/j.bmcl.2008.03.025 | AMP-binding enzyme family protein | 1 |
Data from ChEMBL 36 via Core Engine