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Compound Detail

CHEMBL5613610

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CC(C)CN1CCC[C@@H]2c3nc4cc(Cl)c(Cl)cc4c(=O)n3CC[C@H]21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5613610
Phase Preclinical
Structure Type MOL
InChI Key IJZITOXVWNOEHM-YVEFUNNKSA-N
1
Targets
1
Activities
1
Assay Types
1
PK Parameters
3
Publications
0
Known Names

Molecular Properties

380.3
MW (Da)
4.31
ALogP
4
HBA
0
HBD
38.1
PSA (Ų)
0.78
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H23Cl2N3O
MW 380.32
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.62

Activity Summary

EC50 1 meas. best 8.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Naegleria fowleri
CHEMBL3301413
 EC50 8.15 8.15 7.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.3283 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Naegleria fowleri EC50 = 7.0 nM 8.15 Anti-ameobic activity against Naegleria fowleri Nf69 (ATCC 30215) trophozoites a... 39402986

Literature References

PubMed DOI Target Context # Activities
39402986 10.1021/acs.jmedchem.4c01630 Naegleria fowleri 1
39402986 10.1021/acs.jmedchem.4c01630 SH-SY5Y 1
39402986 10.1021/acs.jmedchem.4c01630 ADMET 1

Data from ChEMBL 36 via Core Engine