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Compound Detail

CHEMBL4789829

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CC(C)c1cc(-c2cn3c(-c4ccc5[nH]ncc5c4F)c(C4CC4)nc3cn2)ccc1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4789829
Phase Preclinical
Structure Type MOL
InChI Key HMJOUKNDLMKCFL-UHFFFAOYSA-N
3
Targets
4
Activities
1
Assay Types
5
PK Parameters
7
Publications
0
Known Names

Molecular Properties

429.5
MW (Da)
6.22
ALogP
4
HBA
1
HBD
58.9
PSA (Ų)
0.37
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H21F2N5
MW 429.47
Aromatic Rings 5
Heavy Atoms 32
NP-Likeness -1.21

Activity Summary

EC50 4 meas. best 8.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Schistosoma haematobium
CHEMBL4296598
 EC50 8.44 8.44 3.6 1
Schistosoma mansoni
CHEMBL612893
 EC50 8.39 8.33 4.1 2
Schistosoma japonicum
CHEMBL612644
 EC50 7.33 7.33 46.9 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 530.0 ng.hr.mL-1 Mus musculus
F 149.0 % Mus musculus
T1/2 6.18 hr Mus musculus
Tmax 1.33 hr Mus musculus
Vd 3.87 L.kg-1 Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Schistosoma haematobium EC50 = 3.65 nM 8.44 Concentration required to kill 50% of 84 day old worms 5 days after drug treatme... 34280206
Schistosoma mansoni EC50 = 4.1 nM 8.39 Concentration required to kill 50% of 21 day old worms 5 days after drug treatme... 34280206
Schistosoma mansoni EC50 = 5.38 nM 8.27 Concentration required to kill 50% of 42 day old worms 5 days after drug treatme... 34280206
Schistosoma japonicum EC50 = 46.9 nM 7.33 Concentration required to kill 50% of 42 day old worms 5 days after drug treatme... 34280206

Literature References

PubMed DOI Target Context # Activities
34280206 10.1371/journal.pntd.0009490 ADMET 14
34280206 10.1371/journal.pntd.0009490 No relevant target 4
34280206 10.1371/journal.pntd.0009490 Schistosoma mansoni 3
34280206 10.1371/journal.pntd.0009490 Unchecked 2
34280206 10.1371/journal.pntd.0009490 Schistosoma haematobium 1
34280206 10.1371/journal.pntd.0009490 Schistosoma japonicum 1
34280206 10.1371/journal.pntd.0009490 HepG2 1

Data from ChEMBL 36 via Core Engine