Compound Detail
CHEMBL3578115
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O=c1[nH]cnc2c1ncn2CCN(CCN(CCP(=O)(O)O)CCP(=O)(O)O)CCP(=O)(O)O
Basic Information
| ChEMBL ID | CHEMBL3578115 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JHLUHXHQASLZGD-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
546.4
MW (Da)
-1.74
ALogP
9
HBA
7
HBD
242.6
PSA (Ų)
0.12
QED
2
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hypoxanthine-guanine phosphoribosyltransferase CHEMBL2360 | Ki | 8.0 | 8.0 | 10.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 5.95 | 5.95 | 1130.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hypoxanthine-guanine phosphoribosyltransferase | Ki | = | 10.0 | nM | 8.0 | Inhibition of human HGPRT | 25915781 |
| Unchecked | Ki | = | 1130.0 | nM | 5.95 | Inhibition of N-terminal hexa-histidine tagged Mycobacterium tuberculosis HGPRT ... | 25915781 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25915781 | 10.1021/acs.jmedchem.5b00611 | Hypoxanthine-guanine phosphoribosyltransferase | 1 |
| 25915781 | 10.1021/acs.jmedchem.5b00611 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine