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Compound Detail

CHEMBL5614059

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COc1cc2nc3n(c(=O)c2cc1Cl)CC[C@H]1[C@H]3CCCN1CC1COC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5614059
Phase Preclinical
Structure Type MOL
InChI Key HSNJNXGOKFKXJL-DYVFJYSZSA-N
1
Targets
2
Activities
1
Assay Types
10
PK Parameters
4
Publications
0
Known Names

Molecular Properties

389.9
MW (Da)
2.66
ALogP
6
HBA
0
HBD
56.6
PSA (Ų)
0.81
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H24ClN3O3
MW 389.88
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.39

Activity Summary

EC50 2 meas. best 7.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Naegleria fowleri
CHEMBL3301413
 EC50 7.92 7.885 12.0 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 5011.0 ng.hr.mL-1 Mus musculus
AUC 1920.0 ng.hr.mL-1 Mus musculus
CL 40.8 mL.min-1.kg-1 Mus musculus
F 38.0 % Mus musculus
T1/2 0.8033 hr Mus musculus
T1/2 1.545 hr Homo sapiens
T1/2 4.817 hr Mus musculus
T1/2 1.0 hr Mus musculus
T1/2 1.1 hr Mus musculus
Vd 3.7 L.kg-1 Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Naegleria fowleri EC50 = 12.0 nM 7.92 Anti-ameobic activity against Naegleria fowleri Nf69 (ATCC 30215) trophozoites a... 39402986
Naegleria fowleri EC50 = 14.0 nM 7.85 Anti-ameobic activity against Naegleria fowleri TY (ATCC 30107) trophozoites ass... 39402986

Literature References

PubMed DOI Target Context # Activities
39402986 10.1021/acs.jmedchem.4c01630 ADMET 31
39402986 10.1021/acs.jmedchem.4c01630 Naegleria fowleri 4
39402986 10.1021/acs.jmedchem.4c01630 No relevant target 2
39402986 10.1021/acs.jmedchem.4c01630 SH-SY5Y 1

Data from ChEMBL 36 via Core Engine