Compound Detail
CHEMBL4532321
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O=S(=O)(Nc1nc(-c2ccc(F)cc2)c(-c2ccnc(Nc3ccc(N4CCNCC4)cc3)n2)s1)C1CCNCC1
Basic Information
| ChEMBL ID | CHEMBL4532321 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HEMUWJWCGDQEFM-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
594.7
MW (Da)
4.05
ALogP
10
HBA
4
HBD
124.2
PSA (Ų)
0.24
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 4.13
IC50 1 meas. best 8.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| cGMP-dependent protein kinase CHEMBL2169724 | IC50 | 8.77 | 8.77 | 1.7 | 1 |
| L929 CHEMBL612267 | EC50 | 4.13 | 4.13 | 74100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| cGMP-dependent protein kinase | IC50 | = | 1.7 | nM | 8.77 | Inhibition of Plasmodium falciparum full length N-terminal His-tagged PKG expres... | 31566384 |
| L929 | EC50 | = | 74100.0 | nM | 4.13 | Cytotoxicity against mouse L929 cells assessed as reduction in viability by dual... | 31566384 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31566384 | 10.1021/acs.jmedchem.9b01099 | Plasmodium falciparum | 3 |
| 31566384 | 10.1021/acs.jmedchem.9b01099 | No relevant target | 3 |
| 31566384 | 10.1021/acs.jmedchem.9b01099 | ADMET | 3 |
| 31566384 | 10.1021/acs.jmedchem.9b01099 | cGMP-dependent protein kinase | 1 |
| 31566384 | 10.1021/acs.jmedchem.9b01099 | L929 | 1 |
| 31566384 | 10.1021/acs.jmedchem.9b01099 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine