Compound Detail
CHEMBL4459919
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CN1CCC(C(=O)Nc2nc(-c3ccc(F)cc3)c(-c3ccnc(Nc4ccc(N5CCNCC5)cc4)n3)s2)CC1
Basic Information
| ChEMBL ID | CHEMBL4459919 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VCBBHUKMCISGES-UHFFFAOYSA-N |
4
Targets
6
Activities
2
Assay Types
3
PK Parameters
6
Publications
0
Known Names
Molecular Properties
572.7
MW (Da)
4.84
ALogP
9
HBA
3
HBD
98.3
PSA (Ų)
0.29
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 6.2
IC50 2 meas. best 8.32
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| cGMP-dependent protein kinase CHEMBL2169724 | IC50 | 8.32 | 8.32 | 4.8 | 1 |
| Plasmodium falciparum CHEMBL364 | EC50 | 6.2 | 5.9733 | 630.0 | 3 |
| L929 CHEMBL612267 | EC50 | 5.11 | 5.11 | 7800.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 4.3 | 4.3 | 50100.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 0.48 | mL.min-1.g-1 | Mus musculus |
| CL | 0.46 | mL.min-1.g-1 | Rattus norvegicus |
| CL | 0.4 | mL.min-1.g-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| cGMP-dependent protein kinase | IC50 | = | 4.8 | nM | 8.32 | Inhibition of Plasmodium falciparum full length N-terminal His-tagged PKG expres... | 31566384 |
| Plasmodium falciparum | EC50 | = | 630.0 | nM | 6.2 | Antiplasmodial activity against asexual form of Plasmodium falciparum NF54 asses... | 31566384 |
| Plasmodium falciparum | EC50 | = | 1310.0 | nM | 5.88 | Antiplasmodial activity against asexual form of Plasmodium falciparum NF54 asses... | 31566384 |
| Plasmodium falciparum | EC50 | = | 1460.0 | nM | 5.84 | Antiplasmodial activity against Plasmodium falciparum 3D7A erythrocytic stage as... | 31566384 |
| L929 | EC50 | = | 7800.0 | nM | 5.11 | Cytotoxicity against mouse L929 cells assessed as reduction in viability by dual... | 31566384 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 50100.0 | nM | 4.3 | Inhibition of human ERG expressed in CHO cells by Q-patch clamp assay | 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